REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h0b_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSFV 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 0.000 176.698 176.600 0.163 0.000 1.382 1 E CA 0.000 56.480 56.400 0.133 0.000 0.976 1 E CB 0.000 29.774 29.700 0.123 0.000 0.812 2 M N 1.041 120.744 119.600 0.171 0.000 2.461 2 M HA 0.155 4.642 4.480 0.011 0.000 0.255 2 M C 0.653 177.016 176.300 0.105 0.000 1.137 2 M CA 0.261 55.658 55.300 0.161 0.000 1.086 2 M CB 1.203 33.918 32.600 0.191 0.000 1.356 2 M HN -0.227 nan 8.290 nan 0.000 0.487 3 V N 2.640 122.611 119.914 0.096 0.000 2.557 3 V HA -0.113 4.014 4.120 0.011 0.000 0.301 3 V C 0.500 176.597 176.094 0.005 0.000 1.026 3 V CA 1.104 63.434 62.300 0.050 0.000 1.137 3 V CB 0.326 32.176 31.823 0.046 0.000 0.917 3 V HN 0.611 nan 8.190 nan 0.000 0.484 4 D N 3.067 123.462 120.400 -0.009 0.000 3.099 4 D HA -0.179 4.468 4.640 0.011 0.000 0.213 4 D C 1.033 177.297 176.300 -0.059 0.000 1.121 4 D CA 1.098 55.077 54.000 -0.034 0.000 0.951 4 D CB -0.948 39.827 40.800 -0.043 0.000 1.102 4 D HN 0.850 nan 8.370 nan 0.000 0.423 5 N N 0.198 118.877 118.700 -0.035 0.000 2.521 5 N HA -0.015 4.732 4.740 0.011 0.000 0.188 5 N C 0.558 176.055 175.510 -0.023 0.000 1.146 5 N CA 0.401 53.431 53.050 -0.033 0.000 0.893 5 N CB -0.105 38.417 38.487 0.059 0.000 0.975 5 N HN 0.416 nan 8.380 nan 0.000 0.451 6 L N 0.438 121.639 121.223 -0.037 0.000 2.322 6 L HA 0.499 4.846 4.340 0.011 0.000 0.279 6 L C 0.519 177.321 176.870 -0.113 0.000 1.036 6 L CA -0.793 54.011 54.840 -0.060 0.000 0.807 6 L CB 1.328 43.385 42.059 -0.003 0.000 1.226 6 L HN -0.046 nan 8.230 nan 0.000 0.433 7 R N 1.055 121.337 120.500 -0.365 0.000 2.930 7 R HA 0.881 5.228 4.340 0.011 0.000 0.257 7 R C -0.537 175.348 176.300 -0.692 0.000 1.107 7 R CA -0.919 54.908 56.100 -0.455 0.000 0.999 7 R CB 2.141 32.165 30.300 -0.461 0.000 1.209 7 R HN 0.816 nan 8.270 nan 0.000 0.486 8 G N 0.237 108.777 108.800 -0.434 0.000 2.489 8 G HA2 0.261 4.228 3.960 0.011 0.000 0.291 8 G HA3 0.261 4.228 3.960 0.011 0.000 0.291 8 G C -1.810 173.017 174.900 -0.123 0.000 1.487 8 G CA -0.655 44.255 45.100 -0.317 0.000 0.795 8 G HN 0.299 nan 8.290 nan 0.000 0.513 9 K N 0.793 121.177 120.400 -0.026 0.000 2.358 9 K HA 0.583 4.909 4.320 0.011 0.000 0.260 9 K C 0.550 177.110 176.600 -0.066 0.000 0.956 9 K CA -0.395 55.880 56.287 -0.020 0.000 0.834 9 K CB 1.446 33.966 32.500 0.034 0.000 1.102 9 K HN 0.613 nan 8.250 nan 0.000 0.431 10 S N 2.628 118.285 115.700 -0.072 0.000 2.643 10 S HA -0.004 4.473 4.470 0.011 0.000 0.310 10 S C 1.187 175.772 174.600 -0.025 0.000 1.253 10 S CA 1.936 60.103 58.200 -0.056 0.000 1.047 10 S CB -0.275 62.915 63.200 -0.017 0.000 0.767 10 S HN 0.994 nan 8.310 nan 0.000 0.498 11 G N 3.664 112.457 108.800 -0.011 0.000 2.196 11 G HA2 -0.290 3.677 3.960 0.011 0.000 0.268 11 G HA3 -0.290 3.677 3.960 0.011 0.000 0.268 11 G C 0.441 175.365 174.900 0.039 0.000 0.975 11 G CA 0.933 46.043 45.100 0.018 0.000 0.648 11 G HN 0.764 nan 8.290 nan 0.000 0.538 12 Q N -0.771 119.056 119.800 0.045 0.000 2.164 12 Q HA 0.465 4.811 4.340 0.011 0.000 0.226 12 Q C 1.143 177.272 176.000 0.215 0.000 0.813 12 Q CA 0.393 56.286 55.803 0.150 0.000 0.978 12 Q CB 1.458 30.283 28.738 0.146 0.000 1.149 12 Q HN 1.644 nan 8.270 nan 0.000 0.489 13 G N 0.554 109.380 108.800 0.044 0.000 2.710 13 G HA2 -0.246 3.721 3.960 0.011 0.000 0.668 13 G HA3 -0.246 3.721 3.960 0.011 0.000 0.668 13 G C -1.304 173.534 174.900 -0.104 0.000 1.320 13 G CA -0.935 44.172 45.100 0.012 0.000 0.860 13 G HN 0.124 nan 8.290 nan 0.000 0.538 14 Y N -0.060 120.230 120.300 -0.017 0.000 2.387 14 Y HA 0.681 5.237 4.550 0.011 0.000 0.336 14 Y C 0.596 176.460 175.900 -0.059 0.000 1.067 14 Y CA -0.281 57.773 58.100 -0.077 0.000 1.114 14 Y CB 1.825 40.225 38.460 -0.100 0.000 1.208 14 Y HN 0.798 nan 8.280 nan 0.000 0.458 15 Y N 0.008 120.369 120.300 0.101 0.000 2.499 15 Y HA 0.802 5.359 4.550 0.011 0.000 0.347 15 Y C -1.458 174.475 175.900 0.055 0.000 0.987 15 Y CA -1.689 56.432 58.100 0.036 0.000 1.044 15 Y CB 0.797 39.314 38.460 0.096 0.000 1.245 15 Y HN 0.452 nan 8.280 nan 0.000 0.461 16 V N 2.304 122.329 119.914 0.184 0.000 2.769 16 V HA 0.402 4.528 4.120 0.011 0.000 0.312 16 V C -0.630 175.576 176.094 0.188 0.000 1.058 16 V CA -0.877 61.498 62.300 0.126 0.000 0.952 16 V CB 1.788 33.625 31.823 0.023 0.000 1.019 16 V HN 0.981 nan 8.190 nan 0.000 0.445 17 E N 5.181 125.490 120.200 0.181 0.000 2.229 17 E HA 0.491 4.847 4.350 0.011 0.000 0.283 17 E C -0.897 175.748 176.600 0.075 0.000 1.030 17 E CA -0.324 56.171 56.400 0.159 0.000 0.836 17 E CB 0.855 30.671 29.700 0.194 0.000 1.068 17 E HN 0.663 nan 8.360 nan 0.000 0.401 18 M N 2.495 122.125 119.600 0.049 0.000 2.619 18 M HA 0.340 4.827 4.480 0.011 0.000 0.297 18 M C -0.580 175.734 176.300 0.023 0.000 1.229 18 M CA -1.049 54.255 55.300 0.007 0.000 0.860 18 M CB 2.389 34.969 32.600 -0.032 0.000 1.741 18 M HN 0.536 nan 8.290 nan 0.000 0.462 19 T N -0.517 114.046 114.554 0.014 0.000 2.863 19 T HA 0.816 5.172 4.350 0.011 0.000 0.285 19 T C -0.898 173.817 174.700 0.025 0.000 1.009 19 T CA -0.709 61.402 62.100 0.019 0.000 0.989 19 T CB 1.531 70.408 68.868 0.014 0.000 1.004 19 T HN 0.452 nan 8.240 nan 0.000 0.455 20 V N 2.132 122.045 119.914 -0.002 0.000 2.656 20 V HA 0.897 5.024 4.120 0.011 0.000 0.307 20 V C 0.839 176.951 176.094 0.031 0.000 1.051 20 V CA 0.260 62.534 62.300 -0.045 0.000 0.893 20 V CB 0.828 32.456 31.823 -0.325 0.000 0.999 20 V HN 1.669 nan 8.190 nan 0.000 0.426 21 G N 3.911 112.771 108.800 0.099 0.000 2.710 21 G HA2 0.051 4.018 3.960 0.011 0.000 0.668 21 G HA3 0.051 4.018 3.960 0.011 0.000 0.668 21 G C -0.541 174.430 174.900 0.119 0.000 1.320 21 G CA -0.316 44.890 45.100 0.177 0.000 0.860 21 G HN 1.092 nan 8.290 nan 0.000 0.538 22 S N 2.155 117.926 115.700 0.118 0.000 2.733 22 S HA 0.709 5.186 4.470 0.011 0.000 0.294 22 S C -2.342 172.301 174.600 0.072 0.000 1.149 22 S CA -0.643 57.605 58.200 0.080 0.000 1.034 22 S CB 2.799 66.042 63.200 0.071 0.000 1.015 22 S HN 0.810 nan 8.310 nan 0.000 0.486 23 P HA 0.239 nan 4.420 nan 0.000 0.271 23 P C -2.804 174.529 177.300 0.055 0.000 1.233 23 P CA -1.394 61.733 63.100 0.045 0.000 0.789 23 P CB -0.781 30.938 31.700 0.031 0.000 0.951 24 P HA 0.093 nan 4.420 nan 0.000 0.268 24 P C -0.685 176.640 177.300 0.042 0.000 1.204 24 P CA 0.428 63.554 63.100 0.044 0.000 0.768 24 P CB 0.451 32.167 31.700 0.027 0.000 0.842 25 Q N 1.127 120.958 119.800 0.051 0.000 2.322 25 Q HA 0.370 4.716 4.340 0.011 0.000 0.265 25 Q C -0.292 175.724 176.000 0.027 0.000 0.985 25 Q CA -0.571 55.258 55.803 0.045 0.000 0.849 25 Q CB 1.466 30.256 28.738 0.087 0.000 1.274 25 Q HN 0.340 nan 8.270 nan 0.000 0.449 26 T N 3.430 117.995 114.554 0.019 0.000 2.856 26 T HA 0.576 4.933 4.350 0.011 0.000 0.292 26 T C -0.245 174.467 174.700 0.019 0.000 0.980 26 T CA -0.250 61.862 62.100 0.021 0.000 1.091 26 T CB 0.340 69.222 68.868 0.023 0.000 0.936 26 T HN 0.336 nan 8.240 nan 0.000 0.503 27 L N 2.734 123.975 121.223 0.029 0.000 2.469 27 L HA 0.464 4.810 4.340 0.011 0.000 0.256 27 L C -0.447 176.454 176.870 0.052 0.000 1.006 27 L CA -1.117 53.739 54.840 0.028 0.000 0.832 27 L CB 2.214 44.288 42.059 0.024 0.000 1.421 27 L HN 0.528 nan 8.230 nan 0.000 0.410 28 N N 1.946 120.664 118.700 0.029 0.000 2.426 28 N HA 0.493 5.240 4.740 0.011 0.000 0.257 28 N C -1.152 174.429 175.510 0.117 0.000 1.002 28 N CA -0.500 52.581 53.050 0.052 0.000 0.942 28 N CB 1.100 39.440 38.487 -0.245 0.000 1.112 28 N HN 0.253 nan 8.380 nan 0.000 0.499 29 I N 2.959 123.620 120.570 0.152 0.000 2.339 29 I HA 0.219 4.396 4.170 0.011 0.000 0.290 29 I C 0.161 176.291 176.117 0.023 0.000 0.994 29 I CA -0.864 60.494 61.300 0.097 0.000 1.191 29 I CB 1.020 39.072 38.000 0.087 0.000 1.343 29 I HN 0.438 nan 8.210 nan 0.000 0.458 30 L N 7.626 128.722 121.223 -0.212 0.000 2.490 30 L HA 0.089 4.436 4.340 0.011 0.000 0.274 30 L C -0.114 176.593 176.870 -0.272 0.000 1.201 30 L CA 0.349 54.929 54.840 -0.432 0.000 0.869 30 L CB 0.692 42.036 42.059 -1.191 0.000 1.123 30 L HN 0.349 nan 8.230 nan 0.000 0.484 31 V N 4.975 124.780 119.914 -0.181 0.000 2.339 31 V HA 0.216 4.343 4.120 0.011 0.000 0.261 31 V C -0.355 175.630 176.094 -0.181 0.000 1.058 31 V CA -0.307 61.882 62.300 -0.185 0.000 0.897 31 V CB 0.628 32.359 31.823 -0.153 0.000 1.052 31 V HN 0.709 nan 8.190 nan 0.000 0.480 32 D N 3.530 123.814 120.400 -0.194 0.000 2.461 32 D HA 0.208 4.855 4.640 0.011 0.000 0.240 32 D C 1.173 177.423 176.300 -0.084 0.000 1.094 32 D CA -0.297 53.625 54.000 -0.130 0.000 0.868 32 D CB 1.740 42.456 40.800 -0.140 0.000 1.062 32 D HN 0.575 nan 8.370 nan 0.000 0.530 33 T N -0.087 114.442 114.554 -0.042 0.000 3.252 33 T HA 0.196 4.552 4.350 0.011 0.000 0.250 33 T C 1.337 176.177 174.700 0.233 0.000 1.123 33 T CA 0.052 62.202 62.100 0.083 0.000 1.006 33 T CB 0.201 69.049 68.868 -0.033 0.000 0.992 33 T HN 0.275 nan 8.240 nan 0.000 0.547 34 G N 0.665 109.552 108.800 0.144 0.000 3.324 34 G HA2 0.451 4.418 3.960 0.011 0.000 0.251 34 G HA3 0.451 4.418 3.960 0.011 0.000 0.251 34 G C 0.256 175.257 174.900 0.169 0.000 1.072 34 G CA 0.126 45.349 45.100 0.205 0.000 0.787 34 G HN 0.758 nan 8.290 nan 0.000 0.537 35 S N -1.721 114.021 115.700 0.070 0.000 2.671 35 S HA 0.665 5.142 4.470 0.011 0.000 0.277 35 S C -0.120 174.479 174.600 -0.001 0.000 1.165 35 S CA -0.209 58.011 58.200 0.033 0.000 0.822 35 S CB 1.801 65.035 63.200 0.057 0.000 1.150 35 S HN -0.040 nan 8.310 nan 0.000 0.479 36 S N 0.253 115.964 115.700 0.017 0.000 2.900 36 S HA 0.382 4.859 4.470 0.011 0.000 0.253 36 S C -0.624 174.030 174.600 0.089 0.000 1.029 36 S CA -0.488 57.729 58.200 0.028 0.000 1.096 36 S CB -0.386 62.819 63.200 0.009 0.000 1.067 36 S HN 0.692 nan 8.310 nan 0.000 0.610 37 N N 1.151 119.917 118.700 0.111 0.000 2.443 37 N HA 0.454 5.201 4.740 0.011 0.000 0.295 37 N C -1.295 174.323 175.510 0.181 0.000 1.076 37 N CA -0.456 52.689 53.050 0.158 0.000 0.919 37 N CB 1.050 39.652 38.487 0.192 0.000 1.176 37 N HN 0.274 nan 8.380 nan 0.000 0.487 38 F N 2.046 122.009 119.950 0.022 0.000 2.335 38 F HA 0.597 5.131 4.527 0.012 0.000 0.365 38 F C -0.401 175.366 175.800 -0.054 0.000 1.122 38 F CA -0.732 57.244 58.000 -0.040 0.000 1.151 38 F CB 0.151 39.152 39.000 0.003 0.000 1.282 38 F HN 0.434 nan 8.300 nan 0.000 0.513 39 A N 5.993 128.651 122.820 -0.270 0.000 2.355 39 A HA 0.755 5.081 4.320 0.011 0.000 0.317 39 A C -1.262 176.065 177.584 -0.428 0.000 1.094 39 A CA -0.538 51.234 52.037 -0.442 0.000 0.764 39 A CB 1.612 20.208 19.000 -0.674 0.000 1.230 39 A HN 0.852 nan 8.150 nan 0.000 0.448 40 V N -0.059 119.643 119.914 -0.353 0.000 2.841 40 V HA 0.892 5.019 4.120 0.011 0.000 0.310 40 V C 0.290 176.394 176.094 0.016 0.000 1.090 40 V CA -0.191 62.013 62.300 -0.160 0.000 0.930 40 V CB 1.242 32.903 31.823 -0.269 0.000 1.014 40 V HN 1.647 nan 8.190 nan 0.000 0.425 41 G N 2.222 111.103 108.800 0.136 0.000 2.272 41 G HA2 0.508 4.475 3.960 0.011 0.000 0.247 41 G HA3 0.508 4.475 3.960 0.011 0.000 0.247 41 G C 0.562 175.530 174.900 0.112 0.000 1.272 41 G CA 0.225 45.394 45.100 0.115 0.000 0.921 41 G HN 2.041 nan 8.290 nan 0.000 0.495 42 A N 1.517 124.356 122.820 0.030 0.000 2.624 42 A HA 0.789 5.115 4.320 0.011 0.000 0.287 42 A C 0.695 178.079 177.584 -0.333 0.000 1.087 42 A CA 0.767 52.790 52.037 -0.023 0.000 0.964 42 A CB 0.158 19.149 19.000 -0.016 0.000 1.231 42 A HN 1.888 nan 8.150 nan 0.000 0.551 43 A N -0.115 122.373 122.820 -0.554 0.000 2.606 43 A HA 0.757 5.084 4.320 0.011 0.000 0.293 43 A C -3.295 173.794 177.584 -0.825 0.000 1.082 43 A CA -1.441 50.105 52.037 -0.819 0.000 0.685 43 A CB 0.482 19.280 19.000 -0.337 0.000 1.284 43 A HN -0.002 nan 8.150 nan 0.000 0.408 44 P HA 0.226 nan 4.420 nan 0.000 0.265 44 P C -0.770 176.492 177.300 -0.063 0.000 1.187 44 P CA 0.787 63.772 63.100 -0.191 0.000 0.766 44 P CB 0.158 31.817 31.700 -0.070 0.000 0.820 45 H N 2.918 121.917 119.070 -0.119 0.000 3.046 45 H HA 0.203 4.765 4.556 0.010 0.000 0.363 45 H C -2.191 173.023 175.328 -0.190 0.000 1.203 45 H CA -1.728 54.220 56.048 -0.166 0.000 1.169 45 H CB 2.063 31.709 29.762 -0.194 0.000 1.851 45 H HN 0.129 nan 8.280 nan 0.000 0.546 46 P HA -0.020 nan 4.420 nan 0.000 0.220 46 P C 0.934 178.212 177.300 -0.037 0.000 1.148 46 P CA 1.261 64.197 63.100 -0.274 0.000 0.803 46 P CB 0.035 31.375 31.700 -0.600 0.000 0.782 47 F N -1.990 118.066 119.950 0.176 0.000 2.746 47 F HA 0.175 4.708 4.527 0.010 0.000 0.297 47 F C 0.964 176.460 175.800 -0.507 0.000 1.113 47 F CA -0.501 57.408 58.000 -0.152 0.000 1.367 47 F CB 0.186 39.146 39.000 -0.067 0.000 1.111 47 F HN -0.263 nan 8.300 nan 0.000 0.590 48 L N 1.388 122.454 121.223 -0.262 0.000 2.257 48 L HA 0.234 4.580 4.340 0.011 0.000 0.290 48 L C 0.611 177.355 176.870 -0.211 0.000 1.044 48 L CA -0.436 54.181 54.840 -0.372 0.000 0.810 48 L CB 0.693 42.532 42.059 -0.366 0.000 1.193 48 L HN 0.127 nan 8.230 nan 0.000 0.425 49 H N 2.936 121.968 119.070 -0.063 0.000 2.551 49 H HA 0.332 4.895 4.556 0.012 0.000 0.271 49 H C 0.141 175.422 175.328 -0.078 0.000 0.984 49 H CA 0.178 56.197 56.048 -0.049 0.000 1.164 49 H CB 0.445 30.176 29.762 -0.051 0.000 1.437 49 H HN 0.493 nan 8.280 nan 0.000 0.550 50 R N -0.016 120.479 120.500 -0.009 0.000 2.739 50 R HA 0.361 4.708 4.340 0.011 0.000 0.271 50 R C -1.637 174.646 176.300 -0.030 0.000 1.010 50 R CA -0.913 55.135 56.100 -0.088 0.000 0.897 50 R CB 2.743 33.006 30.300 -0.062 0.000 1.236 50 R HN 0.064 nan 8.270 nan 0.000 0.466 51 Y N -1.258 119.025 120.300 -0.030 0.000 2.624 51 Y HA 0.358 4.916 4.550 0.013 0.000 0.334 51 Y C -1.539 174.395 175.900 0.058 0.000 1.155 51 Y CA -1.532 56.557 58.100 -0.017 0.000 1.046 51 Y CB 0.326 38.755 38.460 -0.051 0.000 1.316 51 Y HN 0.527 nan 8.280 nan 0.000 0.457 52 Y N 3.217 123.628 120.300 0.186 0.000 2.605 52 Y HA 0.275 4.831 4.550 0.010 0.000 0.336 52 Y C -0.389 175.607 175.900 0.160 0.000 1.111 52 Y CA -0.407 57.748 58.100 0.091 0.000 1.422 52 Y CB 0.648 39.115 38.460 0.011 0.000 1.193 52 Y HN 0.737 nan 8.280 nan 0.000 0.526 53 Q N 7.318 127.129 119.800 0.019 0.000 2.509 53 Q HA 0.253 4.600 4.340 0.011 0.000 0.236 53 Q C 1.010 176.769 176.000 -0.401 0.000 1.073 53 Q CA -0.407 55.321 55.803 -0.125 0.000 0.867 53 Q CB 0.849 29.578 28.738 -0.015 0.000 1.181 53 Q HN 0.794 nan 8.270 nan 0.000 0.526 54 R N 1.146 121.164 120.500 -0.805 0.000 2.103 54 R HA -0.220 4.127 4.340 0.011 0.000 0.242 54 R C 2.102 178.115 176.300 -0.478 0.000 1.142 54 R CA 1.630 57.147 56.100 -0.972 0.000 0.960 54 R CB -0.024 29.360 30.300 -1.526 0.000 0.858 54 R HN 0.584 nan 8.270 nan 0.000 0.439 55 Q N 1.185 120.792 119.800 -0.320 0.000 2.439 55 Q HA -0.150 4.196 4.340 0.011 0.000 0.211 55 Q C 1.335 177.293 176.000 -0.071 0.000 0.978 55 Q CA 1.468 57.183 55.803 -0.146 0.000 0.897 55 Q CB -0.044 28.634 28.738 -0.100 0.000 0.956 55 Q HN 0.466 nan 8.270 nan 0.000 0.483 56 L N 0.472 121.651 121.223 -0.072 0.000 2.640 56 L HA 0.276 4.623 4.340 0.011 0.000 0.230 56 L C 0.646 177.534 176.870 0.029 0.000 1.123 56 L CA -0.220 54.611 54.840 -0.014 0.000 0.900 56 L CB 0.570 42.623 42.059 -0.012 0.000 1.146 56 L HN -0.020 nan 8.230 nan 0.000 0.484 57 S N -0.400 115.329 115.700 0.048 0.000 2.448 57 S HA 0.173 4.649 4.470 0.011 0.000 0.320 57 S C 1.248 175.930 174.600 0.137 0.000 1.071 57 S CA -0.490 57.785 58.200 0.125 0.000 1.113 57 S CB 1.212 64.550 63.200 0.230 0.000 0.972 57 S HN 0.326 nan 8.310 nan 0.000 0.465 58 S N 3.012 118.775 115.700 0.106 0.000 2.469 58 S HA -0.108 4.369 4.470 0.011 0.000 0.238 58 S C 1.402 176.068 174.600 0.110 0.000 0.998 58 S CA 1.316 59.572 58.200 0.094 0.000 0.957 58 S CB -0.745 62.493 63.200 0.065 0.000 0.764 58 S HN 0.841 nan 8.310 nan 0.000 0.514 59 T N -2.305 112.331 114.554 0.137 0.000 3.105 59 T HA 0.249 4.606 4.350 0.011 0.000 0.253 59 T C 0.140 174.941 174.700 0.169 0.000 1.047 59 T CA -0.668 61.508 62.100 0.125 0.000 0.944 59 T CB -0.651 68.281 68.868 0.107 0.000 1.016 59 T HN 0.447 nan 8.240 nan 0.000 0.544 60 Y N 2.921 123.279 120.300 0.096 0.000 2.397 60 Y HA 0.478 5.034 4.550 0.010 0.000 0.335 60 Y C 0.098 176.043 175.900 0.075 0.000 1.213 60 Y CA -1.000 57.167 58.100 0.112 0.000 1.391 60 Y CB 0.559 39.076 38.460 0.094 0.000 1.293 60 Y HN 0.034 nan 8.280 nan 0.000 0.557 61 R N 4.255 124.251 120.500 -0.840 0.000 2.574 61 R HA 0.169 4.516 4.340 0.011 0.000 0.288 61 R C -1.796 173.937 176.300 -0.945 0.000 1.004 61 R CA -1.066 54.618 56.100 -0.693 0.000 0.895 61 R CB 1.483 31.621 30.300 -0.270 0.000 1.191 61 R HN 0.634 nan 8.270 nan 0.000 0.444 62 D N 3.125 123.159 120.400 -0.610 0.000 2.295 62 D HA 0.104 4.751 4.640 0.011 0.000 0.248 62 D C 0.701 176.937 176.300 -0.107 0.000 1.154 62 D CA -0.189 53.658 54.000 -0.255 0.000 0.857 62 D CB 1.251 42.059 40.800 0.013 0.000 1.117 62 D HN 0.480 nan 8.370 nan 0.000 0.468 63 L N 3.627 124.824 121.223 -0.043 0.000 2.599 63 L HA 0.134 4.481 4.340 0.011 0.000 0.230 63 L C 1.066 177.947 176.870 0.017 0.000 1.141 63 L CA 0.014 54.850 54.840 -0.006 0.000 0.877 63 L CB -0.184 41.888 42.059 0.021 0.000 1.009 63 L HN 0.464 nan 8.230 nan 0.000 0.447 64 R N 0.771 121.288 120.500 0.029 0.000 3.405 64 R HA -0.216 4.130 4.340 0.011 0.000 0.258 64 R C -0.019 176.303 176.300 0.036 0.000 1.030 64 R CA 0.793 56.914 56.100 0.035 0.000 0.691 64 R CB -1.389 28.924 30.300 0.022 0.000 1.093 64 R HN 0.283 nan 8.270 nan 0.000 0.448 65 K N -0.507 119.922 120.400 0.049 0.000 2.527 65 K HA 0.517 4.844 4.320 0.011 0.000 0.260 65 K C -0.313 176.323 176.600 0.060 0.000 0.937 65 K CA -0.205 56.110 56.287 0.046 0.000 0.826 65 K CB 1.953 34.478 32.500 0.042 0.000 1.359 65 K HN 0.131 nan 8.250 nan 0.000 0.434 66 G N 0.891 109.720 108.800 0.049 0.000 2.461 66 G HA2 0.606 4.572 3.960 0.011 0.000 0.329 66 G HA3 0.606 4.572 3.960 0.011 0.000 0.329 66 G C -1.475 173.454 174.900 0.047 0.000 1.170 66 G CA -0.559 44.575 45.100 0.056 0.000 0.935 66 G HN 0.373 nan 8.290 nan 0.000 0.492 67 V N 0.592 120.530 119.914 0.041 0.000 2.733 67 V HA 0.653 4.780 4.120 0.011 0.000 0.306 67 V C -2.006 174.004 176.094 -0.141 0.000 1.084 67 V CA -0.950 61.330 62.300 -0.033 0.000 0.905 67 V CB 1.768 33.581 31.823 -0.016 0.000 1.010 67 V HN 0.762 nan 8.190 nan 0.000 0.424 68 Y N 5.740 125.850 120.300 -0.316 0.000 2.326 68 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 68 Y C -0.912 174.679 175.900 -0.515 0.000 0.962 68 Y CA -0.642 57.224 58.100 -0.390 0.000 1.167 68 Y CB 1.916 40.249 38.460 -0.211 0.000 1.148 68 Y HN 0.436 nan 8.280 nan 0.000 0.463 69 V N 9.166 128.327 119.914 -1.256 0.000 2.326 69 V HA 0.390 4.517 4.120 0.011 0.000 0.281 69 V C -2.445 173.100 176.094 -0.916 0.000 1.015 69 V CA -2.071 59.582 62.300 -1.078 0.000 0.823 69 V CB 1.319 32.284 31.823 -1.430 0.000 1.009 69 V HN 0.684 nan 8.190 nan 0.000 0.436 70 P HA 0.203 nan 4.420 nan 0.000 0.276 70 P C -1.269 176.016 177.300 -0.025 0.000 1.253 70 P CA -0.059 62.857 63.100 -0.306 0.000 0.766 70 P CB 0.196 31.811 31.700 -0.141 0.000 0.845 71 Y N 4.842 125.112 120.300 -0.051 0.000 2.338 71 Y HA 0.321 4.878 4.550 0.012 0.000 0.328 71 Y C 1.199 177.153 175.900 0.090 0.000 0.965 71 Y CA 0.320 58.479 58.100 0.098 0.000 1.208 71 Y CB 0.403 39.054 38.460 0.318 0.000 1.132 71 Y HN 0.771 nan 8.280 nan 0.000 0.469 72 T N 1.298 115.618 114.554 -0.391 0.000 13.588 72 T HA -0.397 3.959 4.350 0.011 0.000 0.411 72 T C 0.189 174.805 174.700 -0.139 0.000 1.448 72 T CA 1.704 63.602 62.100 -0.338 0.000 2.302 72 T CB -1.180 67.365 68.868 -0.539 0.000 2.729 72 T HN 0.810 nan 8.240 nan 0.000 0.423 73 Q N 3.016 122.752 119.800 -0.106 0.000 2.771 73 Q HA 0.625 4.972 4.340 0.011 0.000 0.239 73 Q C 0.448 176.475 176.000 0.045 0.000 1.231 73 Q CA -0.514 55.279 55.803 -0.016 0.000 1.056 73 Q CB 0.661 29.393 28.738 -0.009 0.000 1.284 73 Q HN 1.369 nan 8.270 nan 0.000 0.558 74 G N 1.421 110.264 108.800 0.071 0.000 2.356 74 G HA2 0.301 4.268 3.960 0.011 0.000 0.288 74 G HA3 0.301 4.268 3.960 0.011 0.000 0.288 74 G C -1.860 173.116 174.900 0.127 0.000 1.302 74 G CA -0.467 44.717 45.100 0.141 0.000 0.887 74 G HN 0.562 nan 8.290 nan 0.000 0.521 75 K N -1.652 118.832 120.400 0.140 0.000 2.755 75 K HA 0.695 5.021 4.320 0.011 0.000 0.294 75 K C -1.402 175.156 176.600 -0.070 0.000 1.060 75 K CA -1.060 55.185 56.287 -0.071 0.000 0.845 75 K CB 1.294 33.609 32.500 -0.309 0.000 1.539 75 K HN 1.564 nan 8.250 nan 0.000 0.379 76 W N 0.127 121.162 121.300 -0.442 0.000 3.167 76 W HA 0.662 5.336 4.660 0.023 0.000 0.324 76 W C -1.654 174.669 176.519 -0.328 0.000 1.230 76 W CA -0.549 56.510 57.345 -0.476 0.000 1.184 76 W CB 1.293 30.168 29.460 -0.974 0.000 1.414 76 W HN 0.753 nan 8.180 nan 0.000 0.551 77 E N 0.849 121.118 120.200 0.115 0.000 2.343 77 E HA 0.755 5.112 4.350 0.011 0.000 0.270 77 E C -0.404 176.374 176.600 0.296 0.000 0.895 77 E CA -0.843 55.602 56.400 0.076 0.000 0.767 77 E CB 2.861 32.643 29.700 0.137 0.000 1.248 77 E HN 0.737 nan 8.360 nan 0.000 0.440 78 G N 0.652 109.601 108.800 0.249 0.000 2.608 78 G HA2 0.406 4.373 3.960 0.011 0.000 0.291 78 G HA3 0.406 4.373 3.960 0.011 0.000 0.291 78 G C -1.662 173.346 174.900 0.179 0.000 1.425 78 G CA -0.679 44.578 45.100 0.261 0.000 0.787 78 G HN 0.365 nan 8.290 nan 0.000 0.484 79 E N 0.225 120.519 120.200 0.157 0.000 2.133 79 E HA 0.548 4.905 4.350 0.011 0.000 0.274 79 E C -0.167 176.536 176.600 0.171 0.000 0.930 79 E CA -0.597 55.887 56.400 0.140 0.000 0.770 79 E CB 0.996 30.768 29.700 0.121 0.000 1.104 79 E HN 0.409 nan 8.360 nan 0.000 0.403 80 L N 3.727 125.040 121.223 0.150 0.000 2.426 80 L HA 0.631 4.978 4.340 0.011 0.000 0.271 80 L C 0.851 177.810 176.870 0.148 0.000 1.169 80 L CA 0.284 55.214 54.840 0.150 0.000 0.836 80 L CB 0.822 42.951 42.059 0.117 0.000 1.112 80 L HN 0.748 nan 8.230 nan 0.000 0.465 81 G N 0.711 109.608 108.800 0.161 0.000 2.550 81 G HA2 0.587 4.554 3.960 0.011 0.000 0.293 81 G HA3 0.587 4.554 3.960 0.011 0.000 0.293 81 G C -1.167 173.799 174.900 0.109 0.000 1.402 81 G CA -0.115 45.045 45.100 0.100 0.000 0.784 81 G HN 0.581 nan 8.290 nan 0.000 0.482 82 T N -2.131 112.435 114.554 0.019 0.000 2.907 82 T HA 0.808 5.165 4.350 0.011 0.000 0.290 82 T C -1.343 173.437 174.700 0.133 0.000 1.066 82 T CA -0.597 61.554 62.100 0.085 0.000 1.012 82 T CB 2.874 71.763 68.868 0.035 0.000 1.184 82 T HN 0.742 nan 8.240 nan 0.000 0.522 83 D N -0.541 119.961 120.400 0.169 0.000 2.807 83 D HA 0.228 4.874 4.640 0.011 0.000 0.279 83 D C -1.173 175.217 176.300 0.151 0.000 1.247 83 D CA -0.630 53.487 54.000 0.195 0.000 0.749 83 D CB 1.401 42.399 40.800 0.329 0.000 1.264 83 D HN 0.702 nan 8.370 nan 0.000 0.421 84 L N 1.167 122.468 121.223 0.129 0.000 2.367 84 L HA 0.462 4.809 4.340 0.011 0.000 0.275 84 L C -0.007 176.928 176.870 0.109 0.000 1.129 84 L CA -0.453 54.446 54.840 0.098 0.000 0.839 84 L CB 0.989 43.092 42.059 0.074 0.000 1.133 84 L HN 0.092 nan 8.230 nan 0.000 0.453 85 V N 2.264 122.251 119.914 0.121 0.000 2.735 85 V HA 0.687 4.814 4.120 0.011 0.000 0.310 85 V C -0.145 176.012 176.094 0.106 0.000 1.061 85 V CA -0.427 61.957 62.300 0.140 0.000 0.913 85 V CB 2.138 34.107 31.823 0.243 0.000 1.005 85 V HN 0.928 nan 8.190 nan 0.000 0.428 86 S N 3.805 119.543 115.700 0.063 0.000 2.596 86 S HA 0.754 5.231 4.470 0.011 0.000 0.270 86 S C -1.340 173.265 174.600 0.009 0.000 1.155 86 S CA -0.759 57.467 58.200 0.044 0.000 0.827 86 S CB 1.892 65.106 63.200 0.023 0.000 1.130 86 S HN 0.515 nan 8.310 nan 0.000 0.467 87 I N 2.361 122.937 120.570 0.010 0.000 2.405 87 I HA 0.344 4.521 4.170 0.011 0.000 0.280 87 I C -1.968 174.132 176.117 -0.027 0.000 1.027 87 I CA -2.467 58.829 61.300 -0.006 0.000 1.161 87 I CB 1.967 39.975 38.000 0.013 0.000 1.300 87 I HN 0.481 nan 8.210 nan 0.000 0.463 88 P HA -0.193 nan 4.420 nan 0.000 0.216 88 P C 0.618 177.724 177.300 -0.325 0.000 1.157 88 P CA 1.613 64.573 63.100 -0.234 0.000 0.880 88 P CB 0.058 31.559 31.700 -0.332 0.000 0.791 89 H N -1.240 117.854 119.070 0.041 0.000 2.579 89 H HA 0.507 5.069 4.556 0.011 0.000 0.289 89 H C 1.015 176.378 175.328 0.057 0.000 1.270 89 H CA 0.088 56.165 56.048 0.048 0.000 1.060 89 H CB -0.188 29.601 29.762 0.045 0.000 1.554 89 H HN 0.124 nan 8.280 nan 0.000 0.515 90 G N 0.809 109.677 108.800 0.113 0.000 3.166 90 G HA2 0.367 4.334 3.960 0.011 0.000 0.267 90 G HA3 0.367 4.334 3.960 0.011 0.000 0.267 90 G C -2.653 172.310 174.900 0.105 0.000 1.256 90 G CA -1.380 43.790 45.100 0.116 0.000 0.859 90 G HN -0.051 nan 8.290 nan 0.000 0.590 91 P HA 0.135 nan 4.420 nan 0.000 0.268 91 P C -0.462 176.869 177.300 0.052 0.000 1.208 91 P CA -0.131 63.024 63.100 0.092 0.000 0.777 91 P CB 0.539 32.286 31.700 0.078 0.000 0.875 92 N N 0.689 119.413 118.700 0.041 0.000 3.243 92 N HA 0.217 4.964 4.740 0.011 0.000 0.310 92 N C -0.512 175.001 175.510 0.005 0.000 1.313 92 N CA -0.337 52.725 53.050 0.020 0.000 1.204 92 N CB -0.555 37.943 38.487 0.018 0.000 1.483 92 N HN 0.169 nan 8.380 nan 0.000 0.553 93 V N -2.440 117.474 119.914 0.000 0.000 2.960 93 V HA 0.699 4.825 4.120 0.011 0.000 0.315 93 V C 0.038 176.123 176.094 -0.014 0.000 1.087 93 V CA -0.751 61.537 62.300 -0.021 0.000 0.982 93 V CB 1.902 33.695 31.823 -0.050 0.000 1.039 93 V HN -0.024 nan 8.190 nan 0.000 0.437 94 T N 2.772 117.311 114.554 -0.024 0.000 2.840 94 T HA 0.711 5.068 4.350 0.011 0.000 0.287 94 T C -0.450 174.231 174.700 -0.032 0.000 0.991 94 T CA -0.371 61.724 62.100 -0.009 0.000 0.964 94 T CB 1.305 70.173 68.868 -0.000 0.000 0.954 94 T HN 1.421 nan 8.240 nan 0.000 0.438 95 V N 1.500 121.399 119.914 -0.026 0.000 2.823 95 V HA 0.717 4.844 4.120 0.011 0.000 0.312 95 V C -0.317 175.768 176.094 -0.014 0.000 1.072 95 V CA -1.551 60.707 62.300 -0.070 0.000 0.937 95 V CB 1.929 33.632 31.823 -0.200 0.000 1.013 95 V HN 0.825 nan 8.190 nan 0.000 0.430 96 R N 2.425 122.911 120.500 -0.023 0.000 2.248 96 R HA 0.741 5.088 4.340 0.011 0.000 0.328 96 R C -0.173 176.139 176.300 0.019 0.000 1.067 96 R CA 0.502 56.613 56.100 0.019 0.000 0.924 96 R CB 0.603 30.907 30.300 0.008 0.000 1.013 96 R HN 1.233 nan 8.270 nan 0.000 0.454 97 A N 4.182 127.064 122.820 0.103 0.000 2.423 97 A HA 0.429 4.756 4.320 0.011 0.000 0.304 97 A C -1.025 176.686 177.584 0.212 0.000 1.104 97 A CA -1.082 51.044 52.037 0.148 0.000 0.757 97 A CB 1.249 20.407 19.000 0.263 0.000 1.313 97 A HN 0.772 nan 8.150 nan 0.000 0.423 98 N N 0.458 119.281 118.700 0.204 0.000 2.492 98 N HA 0.349 5.096 4.740 0.011 0.000 0.262 98 N C -0.864 174.816 175.510 0.282 0.000 1.202 98 N CA 0.686 53.858 53.050 0.202 0.000 0.926 98 N CB 0.536 39.121 38.487 0.164 0.000 1.078 98 N HN 0.513 nan 8.380 nan 0.000 0.454 99 I N 0.682 121.371 120.570 0.199 0.000 2.533 99 I HA 0.319 4.496 4.170 0.011 0.000 0.290 99 I C -0.225 175.943 176.117 0.086 0.000 1.056 99 I CA -1.074 60.269 61.300 0.071 0.000 1.057 99 I CB 1.966 39.974 38.000 0.013 0.000 1.240 99 I HN 0.369 nan 8.210 nan 0.000 0.423 100 A N 5.122 127.947 122.820 0.008 0.000 2.391 100 A HA 0.706 5.032 4.320 0.011 0.000 0.316 100 A C 0.437 178.042 177.584 0.034 0.000 1.381 100 A CA -0.444 51.647 52.037 0.090 0.000 0.998 100 A CB 0.144 19.241 19.000 0.162 0.000 1.147 100 A HN 0.811 nan 8.150 nan 0.000 0.545 101 A N 4.099 127.000 122.820 0.135 0.000 2.475 101 A HA 0.450 4.777 4.320 0.011 0.000 0.293 101 A C 0.235 177.881 177.584 0.104 0.000 1.252 101 A CA -0.143 51.971 52.037 0.129 0.000 0.920 101 A CB -0.653 18.419 19.000 0.120 0.000 1.125 101 A HN 0.762 nan 8.150 nan 0.000 0.528 102 I N 3.582 124.182 120.570 0.050 0.000 2.505 102 I HA 0.044 4.221 4.170 0.011 0.000 0.287 102 I C 1.479 177.656 176.117 0.101 0.000 1.104 102 I CA 0.383 61.739 61.300 0.093 0.000 1.387 102 I CB 0.815 38.807 38.000 -0.013 0.000 1.404 102 I HN 0.813 nan 8.210 nan 0.000 0.528 103 T N 0.957 115.580 114.554 0.115 0.000 2.971 103 T HA 0.275 4.632 4.350 0.011 0.000 0.252 103 T C 0.540 175.287 174.700 0.079 0.000 1.022 103 T CA -0.081 62.049 62.100 0.049 0.000 0.980 103 T CB 0.563 69.446 68.868 0.026 0.000 1.044 103 T HN 0.420 nan 8.240 nan 0.000 0.501 104 E N 1.425 121.710 120.200 0.141 0.000 2.335 104 E HA 0.529 4.886 4.350 0.011 0.000 0.280 104 E C -1.470 175.244 176.600 0.190 0.000 0.918 104 E CA -0.292 56.200 56.400 0.154 0.000 0.765 104 E CB 2.520 32.289 29.700 0.115 0.000 1.218 104 E HN 0.433 nan 8.360 nan 0.000 0.425 105 S N 1.294 117.133 115.700 0.233 0.000 2.556 105 S HA 0.623 5.100 4.470 0.011 0.000 0.271 105 S C -1.346 173.411 174.600 0.260 0.000 1.135 105 S CA -0.986 57.347 58.200 0.221 0.000 0.858 105 S CB 2.421 65.738 63.200 0.196 0.000 1.114 105 S HN 0.317 nan 8.310 nan 0.000 0.468 106 D N 0.680 121.217 120.400 0.228 0.000 2.549 106 D HA 0.432 5.079 4.640 0.011 0.000 0.251 106 D C -0.859 175.602 176.300 0.268 0.000 1.153 106 D CA -0.410 53.725 54.000 0.225 0.000 0.861 106 D CB 0.802 41.697 40.800 0.158 0.000 1.207 106 D HN 0.687 nan 8.370 nan 0.000 0.543 107 K N 2.326 122.902 120.400 0.293 0.000 3.077 107 K HA -0.256 4.071 4.320 0.011 0.000 0.264 107 K C -0.196 176.611 176.600 0.345 0.000 1.008 107 K CA 0.446 56.906 56.287 0.289 0.000 0.740 107 K CB -1.232 31.391 32.500 0.206 0.000 1.273 107 K HN 0.456 nan 8.250 nan 0.000 0.477 108 F N 0.015 120.056 119.950 0.152 0.000 2.485 108 F HA 0.296 4.829 4.527 0.010 0.000 0.274 108 F C 0.586 176.326 175.800 -0.099 0.000 0.963 108 F CA -0.154 57.850 58.000 0.007 0.000 1.169 108 F CB 0.333 39.217 39.000 -0.194 0.000 1.145 108 F HN -0.038 nan 8.300 nan 0.000 0.682 109 F N 2.470 122.448 119.950 0.047 0.000 2.572 109 F HA 0.163 4.699 4.527 0.014 0.000 0.370 109 F C 0.316 176.011 175.800 -0.174 0.000 1.103 109 F CA 0.031 57.894 58.000 -0.228 0.000 1.286 109 F CB 0.052 38.889 39.000 -0.271 0.000 1.105 109 F HN -0.168 nan 8.300 nan 0.000 0.583 110 I N 3.234 123.640 120.570 -0.274 0.000 2.519 110 I HA 0.010 4.187 4.170 0.011 0.000 0.287 110 I C 0.443 176.129 176.117 -0.718 0.000 1.047 110 I CA -0.517 60.541 61.300 -0.402 0.000 1.381 110 I CB 0.502 38.280 38.000 -0.371 0.000 1.417 110 I HN 0.521 nan 8.210 nan 0.000 0.540 111 N N 4.858 122.905 118.700 -1.089 0.000 2.434 111 N HA 0.021 4.768 4.740 0.011 0.000 0.268 111 N C 0.462 175.619 175.510 -0.588 0.000 1.256 111 N CA 0.931 53.163 53.050 -1.364 0.000 0.914 111 N CB 0.417 38.315 38.487 -0.982 0.000 1.088 111 N HN 0.842 nan 8.380 nan 0.000 0.478 112 G N 2.349 110.905 108.800 -0.407 0.000 2.374 112 G HA2 -0.205 3.762 3.960 0.011 0.000 0.289 112 G HA3 -0.205 3.762 3.960 0.011 0.000 0.289 112 G C -0.278 174.464 174.900 -0.263 0.000 1.004 112 G CA 0.523 45.494 45.100 -0.215 0.000 1.292 112 G HN 0.720 nan 8.290 nan 0.000 0.502 113 S N -0.594 114.883 115.700 -0.373 0.000 2.513 113 S HA 0.526 5.003 4.470 0.011 0.000 0.299 113 S C 1.250 175.579 174.600 -0.452 0.000 1.087 113 S CA -0.436 57.495 58.200 -0.449 0.000 1.012 113 S CB 0.930 63.675 63.200 -0.759 0.000 1.044 113 S HN 0.421 nan 8.310 nan 0.000 0.485 114 N N 2.283 120.779 118.700 -0.341 0.000 2.550 114 N HA 0.077 4.824 4.740 0.011 0.000 0.186 114 N C -0.027 175.139 175.510 -0.574 0.000 1.110 114 N CA 0.490 53.306 53.050 -0.391 0.000 0.912 114 N CB 0.148 38.451 38.487 -0.305 0.000 0.968 114 N HN 0.666 nan 8.380 nan 0.000 0.448 115 W N -0.243 120.785 121.300 -0.454 0.000 2.570 115 W HA 0.475 5.140 4.660 0.009 0.000 0.337 115 W C -0.395 176.019 176.519 -0.175 0.000 1.067 115 W CA -0.667 56.462 57.345 -0.362 0.000 1.229 115 W CB 0.748 30.077 29.460 -0.218 0.000 1.355 115 W HN -0.115 nan 8.180 nan 0.000 0.555 116 E N 1.662 121.968 120.200 0.177 0.000 2.511 116 E HA 0.304 4.661 4.350 0.011 0.000 0.209 116 E C 0.739 177.521 176.600 0.303 0.000 0.986 116 E CA 0.170 56.620 56.400 0.082 0.000 0.974 116 E CB 1.298 30.980 29.700 -0.031 0.000 1.030 116 E HN 0.627 nan 8.360 nan 0.000 0.490 117 G N -0.148 108.900 108.800 0.413 0.000 2.721 117 G HA2 0.673 4.640 3.960 0.011 0.000 0.296 117 G HA3 0.673 4.640 3.960 0.011 0.000 0.296 117 G C -1.472 173.479 174.900 0.084 0.000 1.383 117 G CA -0.782 44.460 45.100 0.236 0.000 0.788 117 G HN 0.005 nan 8.290 nan 0.000 0.500 118 I N -0.137 120.400 120.570 -0.055 0.000 2.582 118 I HA 0.391 4.568 4.170 0.011 0.000 0.292 118 I C -1.241 174.876 176.117 0.001 0.000 1.066 118 I CA -0.814 60.384 61.300 -0.170 0.000 1.053 118 I CB 2.499 40.359 38.000 -0.234 0.000 1.241 118 I HN 0.308 nan 8.210 nan 0.000 0.421 119 L N 5.602 126.778 121.223 -0.077 0.000 2.313 119 L HA 0.592 4.938 4.340 0.011 0.000 0.273 119 L C 0.300 177.096 176.870 -0.123 0.000 1.028 119 L CA -0.037 54.745 54.840 -0.097 0.000 0.871 119 L CB 0.722 42.602 42.059 -0.297 0.000 1.242 119 L HN 0.650 nan 8.230 nan 0.000 0.434 120 G N 4.904 113.685 108.800 -0.033 0.000 2.367 120 G HA2 0.348 4.314 3.960 0.011 0.000 0.280 120 G HA3 0.348 4.314 3.960 0.011 0.000 0.280 120 G C 0.465 175.337 174.900 -0.047 0.000 1.175 120 G CA -0.340 44.742 45.100 -0.030 0.000 1.001 120 G HN 0.728 nan 8.290 nan 0.000 0.437 121 L N 2.075 123.237 121.223 -0.103 0.000 2.640 121 L HA 0.257 4.604 4.340 0.011 0.000 0.230 121 L C 1.966 178.816 176.870 -0.033 0.000 1.123 121 L CA -0.149 54.600 54.840 -0.151 0.000 0.900 121 L CB -0.056 41.712 42.059 -0.486 0.000 1.146 121 L HN 0.586 nan 8.230 nan 0.000 0.484 122 A N -0.626 122.157 122.820 -0.061 0.000 2.256 122 A HA 0.285 4.612 4.320 0.011 0.000 0.276 122 A C -0.511 176.840 177.584 -0.389 0.000 1.259 122 A CA 0.023 51.858 52.037 -0.335 0.000 0.813 122 A CB -0.034 18.844 19.000 -0.203 0.000 1.200 122 A HN 0.106 nan 8.150 nan 0.000 0.506 123 Y N -1.889 118.290 120.300 -0.201 0.000 2.334 123 Y HA 0.419 4.975 4.550 0.010 0.000 0.325 123 Y C 1.685 177.574 175.900 -0.018 0.000 1.308 123 Y CA 0.245 58.305 58.100 -0.068 0.000 1.389 123 Y CB 0.810 39.240 38.460 -0.050 0.000 1.328 123 Y HN 0.663 nan 8.280 nan 0.000 0.532 124 A N 0.318 123.259 122.820 0.203 0.000 1.978 124 A HA -0.234 4.092 4.320 0.011 0.000 0.220 124 A C 1.986 179.632 177.584 0.103 0.000 1.170 124 A CA 1.958 54.071 52.037 0.127 0.000 0.636 124 A CB -0.774 18.297 19.000 0.118 0.000 0.810 124 A HN 0.949 nan 8.150 nan 0.000 0.448 125 E N 0.034 120.308 120.200 0.123 0.000 2.219 125 E HA -0.197 4.160 4.350 0.011 0.000 0.198 125 E C 1.458 178.114 176.600 0.093 0.000 0.998 125 E CA 1.513 57.976 56.400 0.105 0.000 0.818 125 E CB -0.245 29.531 29.700 0.127 0.000 0.741 125 E HN 0.855 nan 8.360 nan 0.000 0.477 126 I N -2.651 117.945 120.570 0.044 0.000 3.914 126 I HA 0.396 4.572 4.170 0.011 0.000 0.333 126 I C 0.322 176.441 176.117 0.003 0.000 1.449 126 I CA -0.601 60.682 61.300 -0.029 0.000 1.135 126 I CB 0.543 38.365 38.000 -0.297 0.000 1.073 126 I HN -0.128 nan 8.210 nan 0.000 0.401 127 A N 1.977 124.824 122.820 0.044 0.000 2.388 127 A HA 0.623 4.950 4.320 0.011 0.000 0.257 127 A C 0.062 177.690 177.584 0.075 0.000 1.095 127 A CA -0.447 51.633 52.037 0.070 0.000 0.791 127 A CB 0.420 19.471 19.000 0.085 0.000 1.029 127 A HN 0.349 nan 8.150 nan 0.000 0.489 128 R N 2.712 123.268 120.500 0.094 0.000 2.428 128 R HA 0.369 4.716 4.340 0.011 0.000 0.294 128 R C -2.226 174.125 176.300 0.084 0.000 1.000 128 R CA -2.416 53.725 56.100 0.070 0.000 0.960 128 R CB 0.771 31.096 30.300 0.041 0.000 1.076 128 R HN 0.532 nan 8.270 nan 0.000 0.475 129 P HA 0.001 nan 4.420 nan 0.000 0.235 129 P C -0.664 176.659 177.300 0.038 0.000 1.177 129 P CA 0.723 63.841 63.100 0.030 0.000 0.785 129 P CB 0.495 32.210 31.700 0.024 0.000 0.885 130 D N -1.966 118.463 120.400 0.048 0.000 2.665 130 D HA 0.061 4.708 4.640 0.011 0.000 0.287 130 D C -0.213 176.119 176.300 0.054 0.000 1.266 130 D CA -0.642 53.386 54.000 0.046 0.000 0.830 130 D CB -0.391 40.432 40.800 0.037 0.000 1.356 130 D HN -0.311 nan 8.370 nan 0.000 0.437 131 D N -0.993 119.437 120.400 0.051 0.000 2.390 131 D HA -0.060 4.587 4.640 0.011 0.000 0.235 131 D C 0.910 177.243 176.300 0.055 0.000 1.040 131 D CA 0.676 54.710 54.000 0.057 0.000 0.923 131 D CB -0.455 40.376 40.800 0.051 0.000 0.886 131 D HN 0.286 nan 8.370 nan 0.000 0.532 132 S N -1.020 114.710 115.700 0.050 0.000 2.556 132 S HA 0.111 4.588 4.470 0.011 0.000 0.216 132 S C 0.570 175.203 174.600 0.055 0.000 0.970 132 S CA -0.744 57.484 58.200 0.047 0.000 0.912 132 S CB -0.265 62.958 63.200 0.037 0.000 0.790 132 S HN 0.169 nan 8.310 nan 0.000 0.504 133 L N 3.411 124.674 121.223 0.067 0.000 2.312 133 L HA 0.400 4.746 4.340 0.011 0.000 0.287 133 L C 0.177 177.100 176.870 0.088 0.000 1.091 133 L CA -0.247 54.642 54.840 0.081 0.000 0.846 133 L CB 0.315 42.432 42.059 0.097 0.000 1.219 133 L HN 0.295 nan 8.230 nan 0.000 0.439 134 E N 6.564 126.812 120.200 0.079 0.000 2.415 134 E HA 0.096 4.453 4.350 0.011 0.000 0.260 134 E C -2.140 174.520 176.600 0.099 0.000 1.016 134 E CA -1.418 55.028 56.400 0.077 0.000 0.924 134 E CB 0.590 30.319 29.700 0.049 0.000 0.961 134 E HN 0.422 nan 8.360 nan 0.000 0.459 135 P HA -0.055 nan 4.420 nan 0.000 0.269 135 P C -0.068 177.315 177.300 0.139 0.000 1.215 135 P CA -0.042 63.139 63.100 0.136 0.000 0.780 135 P CB 0.369 32.136 31.700 0.111 0.000 0.898 136 F N 2.329 122.291 119.950 0.019 0.000 2.091 136 F HA -0.240 4.294 4.527 0.011 0.000 0.299 136 F C 1.966 177.735 175.800 -0.052 0.000 1.103 136 F CA 1.465 59.427 58.000 -0.063 0.000 1.228 136 F CB -0.657 38.203 39.000 -0.234 0.000 0.984 136 F HN 0.204 nan 8.300 nan 0.000 0.477 137 F N 1.458 121.385 119.950 -0.039 0.000 2.216 137 F HA -0.174 4.359 4.527 0.011 0.000 0.300 137 F C 1.877 177.577 175.800 -0.167 0.000 1.085 137 F CA 2.097 60.013 58.000 -0.139 0.000 1.326 137 F CB -0.636 38.347 39.000 -0.027 0.000 1.027 137 F HN 0.036 nan 8.300 nan 0.000 0.497 138 D N -0.957 119.459 120.400 0.028 0.000 2.117 138 D HA -0.162 4.485 4.640 0.011 0.000 0.198 138 D C 2.385 178.599 176.300 -0.143 0.000 0.982 138 D CA 1.686 55.687 54.000 0.001 0.000 0.828 138 D CB -0.203 40.637 40.800 0.066 0.000 0.967 138 D HN 0.156 nan 8.370 nan 0.000 0.464 139 S N 0.219 115.785 115.700 -0.222 0.000 2.368 139 S HA -0.115 4.361 4.470 0.011 0.000 0.224 139 S C 1.808 176.178 174.600 -0.384 0.000 1.029 139 S CA 0.305 58.349 58.200 -0.261 0.000 0.988 139 S CB -0.316 62.733 63.200 -0.253 0.000 0.838 139 S HN 0.166 nan 8.310 nan 0.000 0.462 140 L N 2.095 122.934 121.223 -0.641 0.000 1.990 140 L HA -0.113 4.234 4.340 0.011 0.000 0.213 140 L C 2.231 178.823 176.870 -0.463 0.000 1.072 140 L CA 1.710 56.148 54.840 -0.669 0.000 0.755 140 L CB -0.730 40.755 42.059 -0.956 0.000 0.889 140 L HN 0.138 nan 8.230 nan 0.000 0.432 141 V N -0.494 119.144 119.914 -0.460 0.000 2.295 141 V HA -0.308 3.819 4.120 0.011 0.000 0.246 141 V C 2.588 178.588 176.094 -0.156 0.000 1.049 141 V CA 2.181 64.317 62.300 -0.274 0.000 1.024 141 V CB -0.641 31.081 31.823 -0.168 0.000 0.648 141 V HN 0.450 nan 8.190 nan 0.000 0.447 142 K N -0.312 120.003 120.400 -0.141 0.000 2.057 142 K HA -0.184 4.143 4.320 0.011 0.000 0.207 142 K C 2.171 178.701 176.600 -0.116 0.000 1.049 142 K CA 1.516 57.747 56.287 -0.092 0.000 0.931 142 K CB -0.162 32.294 32.500 -0.073 0.000 0.714 142 K HN 0.554 nan 8.250 nan 0.000 0.440 143 Q N -0.005 119.698 119.800 -0.161 0.000 2.432 143 Q HA -0.020 4.327 4.340 0.011 0.000 0.205 143 Q C 0.800 176.677 176.000 -0.205 0.000 0.945 143 Q CA 0.849 56.554 55.803 -0.163 0.000 0.924 143 Q CB 0.528 29.169 28.738 -0.163 0.000 1.016 143 Q HN 0.356 nan 8.270 nan 0.000 0.503 144 T N -4.087 110.333 114.554 -0.224 0.000 2.693 144 T HA 0.265 4.622 4.350 0.011 0.000 0.278 144 T C 0.025 174.577 174.700 -0.246 0.000 0.994 144 T CA -0.746 61.194 62.100 -0.268 0.000 1.033 144 T CB 0.891 69.649 68.868 -0.184 0.000 1.342 144 T HN 0.104 nan 8.240 nan 0.000 0.538 145 H N -1.125 117.921 119.070 -0.039 0.000 2.594 145 H HA 0.463 5.026 4.556 0.011 0.000 0.279 145 H C 0.106 175.432 175.328 -0.004 0.000 1.042 145 H CA -0.533 55.505 56.048 -0.017 0.000 1.177 145 H CB 0.418 30.178 29.762 -0.004 0.000 1.524 145 H HN 0.218 nan 8.280 nan 0.000 0.537 146 V N 3.674 123.624 119.914 0.059 0.000 2.557 146 V HA -0.027 4.100 4.120 0.011 0.000 0.301 146 V C -1.782 174.352 176.094 0.068 0.000 1.026 146 V CA -1.206 61.125 62.300 0.051 0.000 1.137 146 V CB 0.266 32.066 31.823 -0.039 0.000 0.917 146 V HN 0.183 nan 8.190 nan 0.000 0.484 147 P HA 0.003 nan 4.420 nan 0.000 0.267 147 P C -0.023 177.390 177.300 0.189 0.000 1.201 147 P CA -0.143 63.039 63.100 0.137 0.000 0.775 147 P CB 0.281 32.070 31.700 0.147 0.000 0.854 148 N N 2.592 121.413 118.700 0.201 0.000 2.819 148 N HA 0.224 4.971 4.740 0.011 0.000 0.284 148 N C -0.925 174.796 175.510 0.352 0.000 1.196 148 N CA 0.290 53.538 53.050 0.330 0.000 1.114 148 N CB -1.249 37.385 38.487 0.245 0.000 1.437 148 N HN 0.344 nan 8.380 nan 0.000 0.518 149 L N 2.013 123.512 121.223 0.459 0.000 2.781 149 L HA 0.486 4.833 4.340 0.011 0.000 0.256 149 L C -1.953 175.075 176.870 0.264 0.000 0.930 149 L CA -0.899 54.064 54.840 0.205 0.000 0.967 149 L CB 0.703 42.813 42.059 0.084 0.000 1.551 149 L HN 0.139 nan 8.230 nan 0.000 0.445 150 F N 1.854 121.749 119.950 -0.091 0.000 2.613 150 F HA 0.946 5.480 4.527 0.011 0.000 0.310 150 F C -0.973 174.744 175.800 -0.138 0.000 1.085 150 F CA -0.337 57.588 58.000 -0.126 0.000 0.945 150 F CB 1.847 40.688 39.000 -0.265 0.000 1.298 150 F HN 0.519 nan 8.300 nan 0.000 0.455 151 S N 2.282 117.971 115.700 -0.019 0.000 2.548 151 S HA 0.854 5.331 4.470 0.011 0.000 0.286 151 S C -1.495 173.122 174.600 0.028 0.000 1.098 151 S CA -0.850 57.240 58.200 -0.182 0.000 0.930 151 S CB 1.919 64.836 63.200 -0.471 0.000 1.070 151 S HN 0.854 nan 8.310 nan 0.000 0.480 152 L N 1.770 122.993 121.223 0.001 0.000 2.381 152 L HA 0.541 4.888 4.340 0.011 0.000 0.274 152 L C -0.353 176.599 176.870 0.137 0.000 0.988 152 L CA -0.386 54.498 54.840 0.073 0.000 0.824 152 L CB 2.048 44.130 42.059 0.038 0.000 1.263 152 L HN 0.741 nan 8.230 nan 0.000 0.410 153 Q N 4.793 124.687 119.800 0.157 0.000 2.462 153 Q HA 0.430 4.776 4.340 0.011 0.000 0.247 153 Q C -1.374 174.576 176.000 -0.083 0.000 1.044 153 Q CA -0.538 55.338 55.803 0.122 0.000 0.803 153 Q CB 1.058 29.852 28.738 0.094 0.000 1.190 153 Q HN 0.610 nan 8.270 nan 0.000 0.507 154 L N 3.856 124.974 121.223 -0.176 0.000 2.261 154 L HA 0.387 4.734 4.340 0.011 0.000 0.289 154 L C -0.334 176.447 176.870 -0.148 0.000 1.059 154 L CA -0.634 53.938 54.840 -0.447 0.000 0.816 154 L CB 0.573 42.254 42.059 -0.629 0.000 1.191 154 L HN 0.600 nan 8.230 nan 0.000 0.431 155 c N 2.491 121.067 118.600 -0.039 0.000 2.364 155 c HA 0.859 5.436 4.570 0.011 0.000 0.356 155 c C 1.065 175.266 174.090 0.186 0.000 1.201 155 c CA -0.441 55.929 56.329 0.068 0.000 2.227 155 c CB 1.001 43.538 42.510 0.045 0.000 2.387 155 c HN 0.965 nan 8.230 nan 0.000 0.546 156 G N 0.008 108.881 108.800 0.122 0.000 3.251 156 G HA2 0.794 4.761 3.960 0.011 0.000 0.248 156 G HA3 0.794 4.761 3.960 0.011 0.000 0.248 156 G C -0.902 174.036 174.900 0.063 0.000 1.320 156 G CA 0.003 45.178 45.100 0.124 0.000 0.982 156 G HN 1.072 nan 8.290 nan 0.000 0.575 170 V N 0.681 120.566 119.914 -0.048 0.000 3.133 170 V HA 1.003 5.130 4.120 0.011 0.000 0.305 170 V C 0.676 176.777 176.094 0.011 0.000 1.084 170 V CA 0.716 63.002 62.300 -0.022 0.000 1.089 170 V CB 0.928 32.681 31.823 -0.116 0.000 1.073 170 V HN 1.391 nan 8.190 nan 0.000 0.477 171 G N 0.186 109.070 108.800 0.139 0.000 2.682 171 G HA2 0.886 4.852 3.960 0.011 0.000 0.290 171 G HA3 0.886 4.852 3.960 0.011 0.000 0.290 171 G C -0.527 174.476 174.900 0.173 0.000 1.425 171 G CA -0.279 44.897 45.100 0.126 0.000 0.807 171 G HN 1.626 nan 8.290 nan 0.000 0.482 172 G N -1.378 107.457 108.800 0.058 0.000 2.427 172 G HA2 0.597 4.563 3.960 0.011 0.000 0.306 172 G HA3 0.597 4.563 3.960 0.011 0.000 0.306 172 G C -1.444 173.434 174.900 -0.036 0.000 1.280 172 G CA -0.040 45.036 45.100 -0.040 0.000 0.837 172 G HN 1.169 nan 8.290 nan 0.000 0.482 173 S N -0.175 115.503 115.700 -0.038 0.000 2.538 173 S HA 0.638 5.115 4.470 0.011 0.000 0.288 173 S C -0.567 174.048 174.600 0.025 0.000 1.108 173 S CA -0.475 57.728 58.200 0.005 0.000 0.971 173 S CB 1.615 64.830 63.200 0.025 0.000 1.041 173 S HN 0.705 nan 8.310 nan 0.000 0.483 174 M N 4.885 124.503 119.600 0.030 0.000 2.072 174 M HA 0.472 4.959 4.480 0.011 0.000 0.331 174 M C -1.649 174.700 176.300 0.082 0.000 1.004 174 M CA -0.681 54.645 55.300 0.045 0.000 0.952 174 M CB 0.190 32.780 32.600 -0.016 0.000 1.511 174 M HN 0.433 nan 8.290 nan 0.000 0.422 175 I N 6.967 127.597 120.570 0.100 0.000 2.291 175 I HA 0.263 4.440 4.170 0.011 0.000 0.290 175 I C -0.190 175.979 176.117 0.086 0.000 1.050 175 I CA -0.422 60.909 61.300 0.052 0.000 1.245 175 I CB 0.208 38.167 38.000 -0.070 0.000 1.405 175 I HN 0.714 nan 8.210 nan 0.000 0.478 176 I N 5.511 126.172 120.570 0.152 0.000 2.337 176 I HA 0.367 4.544 4.170 0.011 0.000 0.291 176 I C 1.218 177.471 176.117 0.226 0.000 1.046 176 I CA 0.435 61.891 61.300 0.261 0.000 1.324 176 I CB 0.913 39.066 38.000 0.255 0.000 1.409 176 I HN 0.869 nan 8.210 nan 0.000 0.494 177 G N 3.858 112.814 108.800 0.260 0.000 2.176 177 G HA2 -0.093 3.874 3.960 0.011 0.000 0.232 177 G HA3 -0.093 3.874 3.960 0.011 0.000 0.232 177 G C 0.204 175.186 174.900 0.136 0.000 0.986 177 G CA -0.288 44.946 45.100 0.223 0.000 0.643 177 G HN 1.119 nan 8.290 nan 0.000 0.522 178 G N -1.138 107.588 108.800 -0.122 0.000 2.600 178 G HA2 0.643 4.610 3.960 0.011 0.000 0.293 178 G HA3 0.643 4.610 3.960 0.011 0.000 0.293 178 G C -1.325 173.287 174.900 -0.479 0.000 1.408 178 G CA -0.618 44.265 45.100 -0.361 0.000 0.782 178 G HN 0.724 nan 8.290 nan 0.000 0.482 179 I N 1.173 121.571 120.570 -0.287 0.000 2.362 179 I HA 0.289 4.465 4.170 0.011 0.000 0.289 179 I C -1.043 175.143 176.117 0.116 0.000 0.994 179 I CA -0.668 60.616 61.300 -0.026 0.000 1.158 179 I CB 2.047 40.099 38.000 0.087 0.000 1.315 179 I HN 0.321 nan 8.210 nan 0.000 0.451 180 D N 5.740 126.260 120.400 0.199 0.000 2.359 180 D HA 0.120 4.767 4.640 0.011 0.000 0.230 180 D C 1.046 177.479 176.300 0.222 0.000 1.118 180 D CA -0.135 54.025 54.000 0.267 0.000 0.844 180 D CB 0.848 41.754 40.800 0.176 0.000 1.059 180 D HN 0.554 nan 8.370 nan 0.000 0.493 181 H N 1.865 121.035 119.070 0.167 0.000 2.422 181 H HA -0.130 4.433 4.556 0.012 0.000 0.298 181 H C 1.779 176.953 175.328 -0.257 0.000 1.098 181 H CA 1.585 57.610 56.048 -0.038 0.000 1.315 181 H CB 0.520 30.254 29.762 -0.048 0.000 1.382 181 H HN 0.428 nan 8.280 nan 0.000 0.523 182 S N 0.333 116.014 115.700 -0.030 0.000 2.603 182 S HA 0.007 4.484 4.470 0.011 0.000 0.229 182 S C 1.857 176.354 174.600 -0.172 0.000 0.972 182 S CA 0.195 58.337 58.200 -0.096 0.000 0.935 182 S CB -0.369 62.810 63.200 -0.034 0.000 0.769 182 S HN 0.307 nan 8.310 nan 0.000 0.536 183 L N 0.001 121.056 121.223 -0.280 0.000 2.529 183 L HA 0.328 4.675 4.340 0.011 0.000 0.223 183 L C 0.534 177.233 176.870 -0.285 0.000 1.113 183 L CA -0.093 54.491 54.840 -0.426 0.000 0.861 183 L CB -0.267 41.226 42.059 -0.944 0.000 1.012 183 L HN 0.596 nan 8.230 nan 0.000 0.461 184 Y N -2.066 118.057 120.300 -0.295 0.000 2.689 184 Y HA 0.686 5.243 4.550 0.012 0.000 0.333 184 Y C -0.389 175.493 175.900 -0.030 0.000 1.190 184 Y CA -1.460 56.584 58.100 -0.094 0.000 1.063 184 Y CB 0.979 39.459 38.460 0.034 0.000 1.294 184 Y HN -0.110 nan 8.280 nan 0.000 0.466 185 T N -1.430 113.178 114.554 0.090 0.000 2.901 185 T HA 0.742 5.099 4.350 0.011 0.000 0.293 185 T C 0.422 175.220 174.700 0.164 0.000 1.084 185 T CA -0.273 61.825 62.100 -0.003 0.000 1.008 185 T CB 1.089 69.970 68.868 0.022 0.000 1.170 185 T HN 2.293 nan 8.240 nan 0.000 0.509 186 G N 1.484 110.343 108.800 0.098 0.000 2.564 186 G HA2 -0.141 3.826 3.960 0.011 0.000 0.273 186 G HA3 -0.141 3.826 3.960 0.011 0.000 0.273 186 G C -0.012 175.020 174.900 0.220 0.000 1.242 186 G CA -0.055 45.132 45.100 0.146 0.000 0.951 186 G HN 1.261 nan 8.290 nan 0.000 0.564 187 S N -0.563 115.248 115.700 0.186 0.000 2.616 187 S HA 0.627 5.104 4.470 0.011 0.000 0.277 187 S C 0.369 174.966 174.600 -0.006 0.000 1.234 187 S CA -0.479 57.764 58.200 0.072 0.000 1.028 187 S CB 1.290 64.459 63.200 -0.052 0.000 0.988 187 S HN 0.613 nan 8.310 nan 0.000 0.522 188 L N 2.351 123.431 121.223 -0.238 0.000 2.276 188 L HA 0.396 4.742 4.340 0.011 0.000 0.286 188 L C -1.093 175.395 176.870 -0.637 0.000 1.061 188 L CA -0.244 54.312 54.840 -0.473 0.000 0.807 188 L CB 0.585 42.260 42.059 -0.640 0.000 1.177 188 L HN 0.638 nan 8.230 nan 0.000 0.429 189 W N 2.840 123.704 121.300 -0.727 0.000 2.573 189 W HA 0.455 5.122 4.660 0.011 0.000 0.326 189 W C -0.711 175.172 176.519 -1.060 0.000 1.049 189 W CA -0.243 56.508 57.345 -0.990 0.000 1.220 189 W CB 1.041 29.527 29.460 -1.623 0.000 1.373 189 W HN 0.219 nan 8.180 nan 0.000 0.507 190 Y N 1.556 121.675 120.300 -0.302 0.000 2.360 190 Y HA 0.473 5.030 4.550 0.011 0.000 0.337 190 Y C 0.600 176.719 175.900 0.365 0.000 1.039 190 Y CA -0.722 57.379 58.100 0.002 0.000 1.109 190 Y CB 2.049 40.476 38.460 -0.054 0.000 1.201 190 Y HN 0.158 nan 8.280 nan 0.000 0.458 191 T N 5.183 120.097 114.554 0.600 0.000 2.855 191 T HA 0.494 4.851 4.350 0.011 0.000 0.281 191 T C -2.811 172.065 174.700 0.292 0.000 1.007 191 T CA -2.643 59.737 62.100 0.468 0.000 1.009 191 T CB 0.934 70.002 68.868 0.332 0.000 0.983 191 T HN 0.249 nan 8.240 nan 0.000 0.455 192 P HA 0.281 nan 4.420 nan 0.000 0.271 192 P C -0.463 176.938 177.300 0.168 0.000 1.218 192 P CA -0.239 62.959 63.100 0.164 0.000 0.780 192 P CB 0.271 32.049 31.700 0.129 0.000 0.901 193 I N 3.496 124.166 120.570 0.168 0.000 2.406 193 I HA 0.113 4.290 4.170 0.011 0.000 0.293 193 I C 2.055 178.268 176.117 0.161 0.000 1.101 193 I CA -0.031 61.391 61.300 0.203 0.000 1.334 193 I CB 0.298 38.448 38.000 0.251 0.000 1.421 193 I HN 0.459 nan 8.210 nan 0.000 0.513 194 R N 5.676 126.285 120.500 0.181 0.000 2.080 194 R HA -0.036 4.310 4.340 0.011 0.000 0.236 194 R C 0.816 177.190 176.300 0.122 0.000 1.137 194 R CA 1.500 57.691 56.100 0.152 0.000 0.943 194 R CB 0.267 30.678 30.300 0.185 0.000 0.846 194 R HN 0.578 nan 8.270 nan 0.000 0.431 195 R N -0.094 120.518 120.500 0.187 0.000 2.626 195 R HA 0.135 4.482 4.340 0.011 0.000 0.274 195 R C -1.473 174.927 176.300 0.166 0.000 1.031 195 R CA -0.463 55.695 56.100 0.097 0.000 0.898 195 R CB 1.810 32.096 30.300 -0.022 0.000 1.222 195 R HN 0.058 nan 8.270 nan 0.000 0.455 196 E N 4.235 124.365 120.200 -0.116 0.000 1.892 196 E HA 0.072 4.429 4.350 0.011 0.000 0.271 196 E C -0.201 176.353 176.600 -0.077 0.000 1.146 196 E CA -0.004 56.075 56.400 -0.535 0.000 1.096 196 E CB 0.295 29.331 29.700 -1.108 0.000 1.155 196 E HN 0.438 nan 8.360 nan 0.000 0.458 197 W N 1.449 122.701 121.300 -0.080 0.000 4.600 197 W HA 0.200 4.865 4.660 0.008 0.000 0.182 197 W C -0.140 176.349 176.519 -0.050 0.000 2.575 197 W CA -0.263 57.066 57.345 -0.028 0.000 2.151 197 W CB -0.713 28.709 29.460 -0.063 0.000 1.520 197 W HN 0.017 nan 8.180 nan 0.000 0.733 198 Y N 0.610 120.640 120.300 -0.449 0.000 2.240 198 Y HA 0.216 4.771 4.550 0.009 0.000 0.341 198 Y C 0.069 175.888 175.900 -0.136 0.000 1.326 198 Y CA -0.166 57.698 58.100 -0.393 0.000 1.569 198 Y CB -0.049 38.019 38.460 -0.653 0.000 1.426 198 Y HN -0.145 nan 8.280 nan 0.000 0.587 199 Y N 0.775 121.265 120.300 0.316 0.000 2.667 199 Y HA 0.097 4.654 4.550 0.012 0.000 0.340 199 Y C 0.479 176.519 175.900 0.232 0.000 1.303 199 Y CA -0.332 57.969 58.100 0.334 0.000 1.769 199 Y CB -0.396 38.282 38.460 0.362 0.000 1.804 199 Y HN 0.427 nan 8.280 nan 0.000 0.451 200 E N 2.238 122.634 120.200 0.326 0.000 2.338 200 E HA 0.414 4.771 4.350 0.011 0.000 0.272 200 E C -0.595 176.157 176.600 0.253 0.000 1.029 200 E CA -0.447 56.114 56.400 0.267 0.000 0.872 200 E CB 0.872 30.813 29.700 0.403 0.000 1.015 200 E HN 0.387 nan 8.360 nan 0.000 0.417 201 V N 1.317 121.344 119.914 0.189 0.000 3.156 201 V HA 0.637 4.764 4.120 0.011 0.000 0.311 201 V C -0.549 175.615 176.094 0.116 0.000 1.208 201 V CA -1.018 61.372 62.300 0.150 0.000 1.063 201 V CB 1.563 33.460 31.823 0.122 0.000 1.098 201 V HN 0.618 nan 8.190 nan 0.000 0.452 202 I N 1.386 122.002 120.570 0.077 0.000 2.439 202 I HA 0.480 4.657 4.170 0.011 0.000 0.283 202 I C -0.792 175.329 176.117 0.007 0.000 1.023 202 I CA -0.319 61.022 61.300 0.068 0.000 1.100 202 I CB 1.710 39.759 38.000 0.082 0.000 1.238 202 I HN 0.483 nan 8.210 nan 0.000 0.445 203 I N 6.806 127.388 120.570 0.020 0.000 2.352 203 I HA 0.074 4.251 4.170 0.011 0.000 0.290 203 I C 1.196 177.344 176.117 0.052 0.000 1.036 203 I CA -0.172 61.108 61.300 -0.034 0.000 1.336 203 I CB 1.337 39.304 38.000 -0.055 0.000 1.407 203 I HN 0.503 nan 8.210 nan 0.000 0.497 204 V N 3.353 123.265 119.914 -0.003 0.000 3.621 204 V HA 0.415 4.542 4.120 0.011 0.000 0.285 204 V C 0.456 176.563 176.094 0.022 0.000 1.346 204 V CA 0.016 62.342 62.300 0.044 0.000 1.104 204 V CB -0.426 31.397 31.823 0.000 0.000 0.913 204 V HN 0.899 nan 8.190 nan 0.000 0.432 205 R N -0.382 120.068 120.500 -0.083 0.000 3.329 205 R HA 0.544 4.890 4.340 0.011 0.000 0.251 205 R C -2.572 173.539 176.300 -0.314 0.000 1.023 205 R CA -0.364 55.617 56.100 -0.198 0.000 1.009 205 R CB 2.013 32.066 30.300 -0.413 0.000 1.250 205 R HN 0.047 nan 8.270 nan 0.000 0.518 206 V N 2.902 122.543 119.914 -0.455 0.000 2.656 206 V HA 0.535 4.661 4.120 0.011 0.000 0.307 206 V C -0.598 175.412 176.094 -0.141 0.000 1.051 206 V CA -0.707 61.372 62.300 -0.369 0.000 0.893 206 V CB 1.979 33.420 31.823 -0.636 0.000 0.999 206 V HN 0.767 nan 8.190 nan 0.000 0.426 207 E N 3.997 124.160 120.200 -0.061 0.000 2.266 207 E HA 0.587 4.944 4.350 0.011 0.000 0.268 207 E C -1.482 175.104 176.600 -0.024 0.000 0.879 207 E CA -0.816 55.572 56.400 -0.022 0.000 0.762 207 E CB 2.660 32.381 29.700 0.035 0.000 1.199 207 E HN 0.391 nan 8.360 nan 0.000 0.422 208 I N 3.083 123.647 120.570 -0.010 0.000 2.354 208 I HA 0.193 4.370 4.170 0.011 0.000 0.286 208 I C -0.023 176.113 176.117 0.031 0.000 1.007 208 I CA -0.676 60.630 61.300 0.011 0.000 1.167 208 I CB 0.671 38.671 38.000 0.001 0.000 1.320 208 I HN 0.606 nan 8.210 nan 0.000 0.458 209 N N 5.206 123.939 118.700 0.055 0.000 2.714 209 N HA -0.216 4.531 4.740 0.011 0.000 0.252 209 N C 1.204 176.734 175.510 0.035 0.000 1.014 209 N CA 1.350 54.435 53.050 0.058 0.000 0.735 209 N CB -0.703 37.826 38.487 0.070 0.000 0.924 209 N HN 1.113 nan 8.380 nan 0.000 0.540 210 G N -1.061 107.754 108.800 0.025 0.000 2.234 210 G HA2 -0.382 3.585 3.960 0.011 0.000 0.260 210 G HA3 -0.382 3.585 3.960 0.011 0.000 0.260 210 G C -0.039 174.863 174.900 0.003 0.000 0.987 210 G CA 0.698 45.808 45.100 0.017 0.000 0.625 210 G HN 0.767 nan 8.290 nan 0.000 0.532 211 Q N 1.159 120.960 119.800 0.001 0.000 2.322 211 Q HA 0.474 4.820 4.340 0.011 0.000 0.256 211 Q C -0.192 175.797 176.000 -0.019 0.000 0.960 211 Q CA -0.548 55.249 55.803 -0.010 0.000 0.934 211 Q CB 0.648 29.382 28.738 -0.007 0.000 1.200 211 Q HN 0.232 nan 8.270 nan 0.000 0.435 212 D N 3.654 124.036 120.400 -0.031 0.000 2.493 212 D HA -0.100 4.547 4.640 0.011 0.000 0.240 212 D C 0.529 176.824 176.300 -0.009 0.000 1.142 212 D CA 0.053 54.030 54.000 -0.038 0.000 0.872 212 D CB 0.892 41.658 40.800 -0.056 0.000 1.173 212 D HN 0.679 nan 8.370 nan 0.000 0.467 213 L N 3.699 124.931 121.223 0.016 0.000 2.275 213 L HA -0.015 4.331 4.340 0.011 0.000 0.215 213 L C 1.233 178.149 176.870 0.078 0.000 1.119 213 L CA 1.000 55.875 54.840 0.059 0.000 0.790 213 L CB -0.958 41.173 42.059 0.119 0.000 0.919 213 L HN 0.788 nan 8.230 nan 0.000 0.443 214 K N -0.000 120.447 120.400 0.078 0.000 3.653 214 K HA -0.225 4.102 4.320 0.011 0.000 0.275 214 K C -0.703 175.904 176.600 0.011 0.000 0.962 214 K CA 0.602 56.910 56.287 0.034 0.000 0.773 214 K CB -0.843 31.656 32.500 -0.002 0.000 1.463 214 K HN 0.298 nan 8.250 nan 0.000 0.450 215 M N 0.623 120.225 119.600 0.002 0.000 2.644 215 M HA 0.210 4.697 4.480 0.011 0.000 0.304 215 M C -0.276 175.867 176.300 -0.262 0.000 1.215 215 M CA -1.134 54.070 55.300 -0.161 0.000 0.871 215 M CB 1.347 33.785 32.600 -0.269 0.000 1.740 215 M HN 0.138 nan 8.290 nan 0.000 0.464 216 D N 1.522 121.774 120.400 -0.246 0.000 2.502 216 D HA -0.030 4.617 4.640 0.011 0.000 0.249 216 D C 1.173 177.250 176.300 -0.372 0.000 1.188 216 D CA -0.037 53.830 54.000 -0.221 0.000 0.890 216 D CB 0.815 41.513 40.800 -0.171 0.000 1.140 216 D HN 0.808 nan 8.370 nan 0.000 0.505 217 c N 3.623 122.076 118.600 -0.245 0.000 2.413 217 c HA -0.027 4.550 4.570 0.011 0.000 0.292 217 c C 2.054 176.064 174.090 -0.134 0.000 1.435 217 c CA -0.097 56.114 56.329 -0.197 0.000 1.791 217 c CB -0.726 41.847 42.510 0.105 0.000 1.784 217 c HN 0.600 nan 8.230 nan 0.000 0.548 218 K N 0.759 121.092 120.400 -0.111 0.000 2.211 218 K HA -0.080 4.247 4.320 0.011 0.000 0.203 218 K C 2.149 178.719 176.600 -0.049 0.000 1.050 218 K CA 1.253 57.538 56.287 -0.003 0.000 0.945 218 K CB -0.082 32.439 32.500 0.036 0.000 0.732 218 K HN 0.580 nan 8.250 nan 0.000 0.451 219 E N -0.035 120.024 120.200 -0.236 0.000 2.150 219 E HA -0.164 4.193 4.350 0.011 0.000 0.193 219 E C 1.783 178.346 176.600 -0.060 0.000 0.985 219 E CA 1.199 57.473 56.400 -0.210 0.000 0.814 219 E CB -0.214 29.289 29.700 -0.328 0.000 0.752 219 E HN 0.527 nan 8.360 nan 0.000 0.466 220 Y N 0.962 121.285 120.300 0.039 0.000 2.352 220 Y HA -0.055 4.502 4.550 0.011 0.000 0.292 220 Y C 1.378 177.304 175.900 0.043 0.000 1.136 220 Y CA 0.432 58.551 58.100 0.031 0.000 1.227 220 Y CB 0.133 38.597 38.460 0.007 0.000 0.991 220 Y HN -0.001 nan 8.280 nan 0.000 0.545 221 N N -0.881 117.936 118.700 0.195 0.000 2.401 221 N HA 0.014 4.760 4.740 0.011 0.000 0.264 221 N C -1.325 174.275 175.510 0.148 0.000 1.238 221 N CA -0.055 53.094 53.050 0.165 0.000 0.889 221 N CB 0.288 38.886 38.487 0.186 0.000 1.196 221 N HN 0.225 nan 8.380 nan 0.000 0.511 222 Y N 2.320 122.564 120.300 -0.092 0.000 2.356 222 Y HA 0.218 4.776 4.550 0.012 0.000 0.334 222 Y C 0.351 176.107 175.900 -0.241 0.000 0.958 222 Y CA -1.212 56.686 58.100 -0.337 0.000 1.196 222 Y CB 0.708 38.915 38.460 -0.422 0.000 1.137 222 Y HN -0.028 nan 8.280 nan 0.000 0.485 223 D N 3.523 123.517 120.400 -0.677 0.000 2.339 223 D HA 0.104 4.751 4.640 0.011 0.000 0.217 223 D C -0.497 175.852 176.300 0.082 0.000 1.050 223 D CA 0.195 53.946 54.000 -0.415 0.000 0.856 223 D CB 0.029 40.674 40.800 -0.258 0.000 0.922 223 D HN 0.626 nan 8.370 nan 0.000 0.518 224 K N -2.661 117.751 120.400 0.020 0.000 2.711 224 K HA 0.545 4.872 4.320 0.011 0.000 0.294 224 K C -1.668 174.947 176.600 0.025 0.000 1.037 224 K CA -0.880 55.468 56.287 0.103 0.000 0.858 224 K CB 0.876 33.444 32.500 0.114 0.000 1.521 224 K HN -0.197 nan 8.250 nan 0.000 0.386 225 S N 1.112 116.844 115.700 0.054 0.000 2.647 225 S HA 0.595 5.072 4.470 0.011 0.000 0.300 225 S C -0.570 174.044 174.600 0.024 0.000 1.129 225 S CA -0.843 57.372 58.200 0.025 0.000 1.029 225 S CB 0.393 63.627 63.200 0.055 0.000 1.007 225 S HN 0.556 nan 8.310 nan 0.000 0.484 226 I N -0.219 120.339 120.570 -0.021 0.000 2.892 226 I HA 0.814 4.990 4.170 0.011 0.000 0.306 226 I C -1.113 175.062 176.117 0.098 0.000 1.078 226 I CA -1.292 60.024 61.300 0.027 0.000 1.032 226 I CB 1.865 39.795 38.000 -0.116 0.000 1.229 226 I HN 0.229 nan 8.210 nan 0.000 0.435 227 V N 2.604 122.639 119.914 0.202 0.000 2.328 227 V HA 0.387 4.514 4.120 0.011 0.000 0.278 227 V C -0.952 175.305 176.094 0.273 0.000 1.021 227 V CA 0.014 62.451 62.300 0.227 0.000 0.838 227 V CB 0.699 32.650 31.823 0.213 0.000 0.999 227 V HN 0.749 nan 8.190 nan 0.000 0.447 228 D N 2.969 123.484 120.400 0.191 0.000 2.421 228 D HA 0.247 4.894 4.640 0.011 0.000 0.254 228 D C 1.118 177.493 176.300 0.125 0.000 1.238 228 D CA -0.116 53.980 54.000 0.161 0.000 0.919 228 D CB 1.904 42.769 40.800 0.108 0.000 1.152 228 D HN 0.471 nan 8.370 nan 0.000 0.552 229 S N 1.369 117.132 115.700 0.105 0.000 2.507 229 S HA -0.004 4.473 4.470 0.011 0.000 0.235 229 S C 1.756 176.395 174.600 0.066 0.000 0.988 229 S CA 0.511 58.757 58.200 0.075 0.000 0.944 229 S CB 0.057 63.261 63.200 0.006 0.000 0.762 229 S HN 0.413 nan 8.310 nan 0.000 0.526 230 G N 0.298 109.123 108.800 0.042 0.000 3.141 230 G HA2 0.336 4.303 3.960 0.011 0.000 0.218 230 G HA3 0.336 4.303 3.960 0.011 0.000 0.218 230 G C -0.010 174.915 174.900 0.042 0.000 1.170 230 G CA -0.093 45.011 45.100 0.007 0.000 0.769 230 G HN 0.469 nan 8.290 nan 0.000 0.546 231 T N -0.437 114.158 114.554 0.068 0.000 2.861 231 T HA 0.376 4.733 4.350 0.011 0.000 0.287 231 T C 1.087 175.834 174.700 0.078 0.000 1.003 231 T CA -0.397 61.744 62.100 0.067 0.000 0.977 231 T CB 2.130 71.030 68.868 0.054 0.000 0.996 231 T HN -0.061 nan 8.240 nan 0.000 0.448 232 T N 2.796 117.390 114.554 0.067 0.000 2.698 232 T HA 0.011 4.368 4.350 0.011 0.000 0.260 232 T C 1.104 175.840 174.700 0.059 0.000 1.044 232 T CA 0.881 63.024 62.100 0.071 0.000 1.149 232 T CB -0.103 68.796 68.868 0.053 0.000 0.864 232 T HN 0.412 nan 8.240 nan 0.000 0.419 233 N N 1.322 120.040 118.700 0.030 0.000 2.381 233 N HA 0.312 5.059 4.740 0.011 0.000 0.254 233 N C -0.663 174.857 175.510 0.016 0.000 1.264 233 N CA -0.630 52.423 53.050 0.006 0.000 0.942 233 N CB 0.190 38.657 38.487 -0.033 0.000 1.190 233 N HN 0.099 nan 8.380 nan 0.000 0.495 234 L N 1.383 122.607 121.223 0.002 0.000 2.278 234 L HA 0.275 4.622 4.340 0.011 0.000 0.287 234 L C -0.267 176.601 176.870 -0.004 0.000 1.072 234 L CA -0.011 54.835 54.840 0.010 0.000 0.819 234 L CB -0.146 41.919 42.059 0.010 0.000 1.176 234 L HN 0.355 nan 8.230 nan 0.000 0.435 235 R N 6.496 126.994 120.500 -0.003 0.000 2.387 235 R HA 0.679 5.025 4.340 0.011 0.000 0.314 235 R C -1.336 174.968 176.300 0.007 0.000 0.958 235 R CA -0.821 55.267 56.100 -0.021 0.000 0.846 235 R CB 1.307 31.576 30.300 -0.052 0.000 1.147 235 R HN 0.581 nan 8.270 nan 0.000 0.447 236 L N 3.145 124.397 121.223 0.048 0.000 2.370 236 L HA 0.526 4.872 4.340 0.011 0.000 0.266 236 L C -2.355 174.568 176.870 0.089 0.000 1.002 236 L CA -2.797 52.102 54.840 0.099 0.000 0.818 236 L CB 2.040 44.211 42.059 0.187 0.000 1.325 236 L HN 0.246 nan 8.230 nan 0.000 0.418 237 P HA -0.080 nan 4.420 nan 0.000 0.269 237 P C 0.263 177.646 177.300 0.139 0.000 1.205 237 P CA 0.015 63.167 63.100 0.086 0.000 0.780 237 P CB 0.642 32.422 31.700 0.133 0.000 0.858 238 K N 2.701 123.170 120.400 0.115 0.000 2.001 238 K HA -0.247 4.080 4.320 0.011 0.000 0.214 238 K C 1.591 178.295 176.600 0.172 0.000 1.050 238 K CA 1.995 58.367 56.287 0.142 0.000 0.934 238 K CB -0.258 32.300 32.500 0.096 0.000 0.718 238 K HN 0.213 nan 8.250 nan 0.000 0.443 239 K N 0.133 120.603 120.400 0.116 0.000 2.063 239 K HA -0.131 4.195 4.320 0.011 0.000 0.208 239 K C 2.054 178.709 176.600 0.091 0.000 1.048 239 K CA 1.669 58.000 56.287 0.074 0.000 0.928 239 K CB -0.054 32.455 32.500 0.015 0.000 0.713 239 K HN 0.032 nan 8.250 nan 0.000 0.442 240 V N 0.687 120.679 119.914 0.131 0.000 2.307 240 V HA -0.220 3.907 4.120 0.011 0.000 0.245 240 V C 1.918 178.109 176.094 0.163 0.000 1.045 240 V CA 1.639 64.040 62.300 0.167 0.000 1.024 240 V CB -0.525 31.438 31.823 0.233 0.000 0.651 240 V HN 0.238 nan 8.190 nan 0.000 0.449 241 F N 1.370 121.356 119.950 0.059 0.000 2.126 241 F HA -0.213 4.322 4.527 0.014 0.000 0.299 241 F C 2.353 178.184 175.800 0.052 0.000 1.096 241 F CA 2.208 60.242 58.000 0.057 0.000 1.255 241 F CB -0.250 38.783 39.000 0.055 0.000 0.997 241 F HN 0.202 nan 8.300 nan 0.000 0.479 242 E N 0.135 120.380 120.200 0.074 0.000 2.051 242 E HA -0.216 4.141 4.350 0.011 0.000 0.192 242 E C 2.383 178.905 176.600 -0.131 0.000 0.991 242 E CA 1.196 57.567 56.400 -0.048 0.000 0.799 242 E CB -0.454 29.281 29.700 0.058 0.000 0.748 242 E HN 0.515 nan 8.360 nan 0.000 0.449 243 A N 1.285 124.067 122.820 -0.062 0.000 1.873 243 A HA -0.101 4.226 4.320 0.011 0.000 0.215 243 A C 2.391 179.910 177.584 -0.108 0.000 1.186 243 A CA 1.661 53.660 52.037 -0.063 0.000 0.616 243 A CB -0.748 18.251 19.000 -0.002 0.000 0.823 243 A HN 0.303 nan 8.150 nan 0.000 0.442 244 A N -0.632 122.121 122.820 -0.112 0.000 1.908 244 A HA -0.038 4.289 4.320 0.011 0.000 0.218 244 A C 2.234 179.693 177.584 -0.207 0.000 1.181 244 A CA 1.942 53.904 52.037 -0.126 0.000 0.627 244 A CB -0.886 18.061 19.000 -0.088 0.000 0.818 244 A HN 0.400 nan 8.150 nan 0.000 0.445 245 V N 0.046 119.740 119.914 -0.367 0.000 2.379 245 V HA -0.218 3.909 4.120 0.011 0.000 0.245 245 V C 2.506 178.309 176.094 -0.485 0.000 1.044 245 V CA 2.217 64.229 62.300 -0.479 0.000 1.036 245 V CB -0.586 30.842 31.823 -0.659 0.000 0.664 245 V HN 0.706 nan 8.190 nan 0.000 0.453 246 K N 0.023 120.218 120.400 -0.342 0.000 2.032 246 K HA -0.230 4.096 4.320 0.011 0.000 0.209 246 K C 2.475 178.936 176.600 -0.231 0.000 1.048 246 K CA 2.000 58.123 56.287 -0.272 0.000 0.927 246 K CB -0.328 32.069 32.500 -0.172 0.000 0.712 246 K HN 0.394 nan 8.250 nan 0.000 0.441 247 S N 0.398 115.993 115.700 -0.175 0.000 2.368 247 S HA -0.065 4.412 4.470 0.011 0.000 0.224 247 S C 1.922 176.462 174.600 -0.099 0.000 1.029 247 S CA 1.106 59.240 58.200 -0.110 0.000 0.988 247 S CB -0.250 62.907 63.200 -0.071 0.000 0.838 247 S HN 0.367 nan 8.310 nan 0.000 0.462 248 I N 1.044 121.536 120.570 -0.129 0.000 2.286 248 I HA -0.169 4.008 4.170 0.011 0.000 0.248 248 I C 2.586 178.651 176.117 -0.087 0.000 1.115 248 I CA 1.131 62.414 61.300 -0.028 0.000 1.392 248 I CB -0.281 37.747 38.000 0.047 0.000 1.065 248 I HN 0.257 nan 8.210 nan 0.000 0.418 249 K N 1.045 121.201 120.400 -0.407 0.000 1.985 249 K HA -0.167 4.160 4.320 0.011 0.000 0.210 249 K C 2.354 178.888 176.600 -0.110 0.000 1.047 249 K CA 1.642 57.693 56.287 -0.394 0.000 0.932 249 K CB -0.353 31.790 32.500 -0.594 0.000 0.716 249 K HN 0.292 nan 8.250 nan 0.000 0.439 250 A N 1.516 124.265 122.820 -0.119 0.000 1.873 250 A HA -0.239 4.088 4.320 0.011 0.000 0.218 250 A C 2.369 179.940 177.584 -0.022 0.000 1.193 250 A CA 2.313 54.312 52.037 -0.062 0.000 0.629 250 A CB -1.053 17.909 19.000 -0.063 0.000 0.826 250 A HN 0.409 nan 8.150 nan 0.000 0.447 251 A N -0.336 122.484 122.820 0.000 0.000 2.076 251 A HA -0.032 4.295 4.320 0.011 0.000 0.220 251 A C 1.981 179.584 177.584 0.031 0.000 1.160 251 A CA 2.128 54.186 52.037 0.034 0.000 0.653 251 A CB -0.641 18.406 19.000 0.079 0.000 0.801 251 A HN 1.141 nan 8.150 nan 0.000 0.455 252 S N -0.851 114.876 115.700 0.044 0.000 2.664 252 S HA 0.163 4.640 4.470 0.011 0.000 0.245 252 S C 1.066 175.655 174.600 -0.019 0.000 1.019 252 S CA 0.415 58.605 58.200 -0.016 0.000 0.996 252 S CB -0.175 63.009 63.200 -0.027 0.000 0.878 252 S HN 0.659 nan 8.310 nan 0.000 0.493 253 S N 1.675 117.361 115.700 -0.023 0.000 2.500 253 S HA -0.150 4.327 4.470 0.011 0.000 0.239 253 S C 1.815 176.360 174.600 -0.091 0.000 0.989 253 S CA 1.223 59.394 58.200 -0.049 0.000 0.951 253 S CB -1.390 61.786 63.200 -0.041 0.000 0.759 253 S HN 0.716 nan 8.310 nan 0.000 0.523 254 T N 0.303 114.801 114.554 -0.093 0.000 2.929 254 T HA -0.002 4.355 4.350 0.011 0.000 0.271 254 T C 0.456 175.075 174.700 -0.136 0.000 1.085 254 T CA 0.852 62.895 62.100 -0.096 0.000 1.125 254 T CB -0.361 68.461 68.868 -0.077 0.000 0.874 254 T HN 0.604 nan 8.240 nan 0.000 0.494 255 E N 0.260 120.326 120.200 -0.224 0.000 2.266 255 E HA 0.512 4.869 4.350 0.011 0.000 0.268 255 E C -1.058 175.131 176.600 -0.685 0.000 0.879 255 E CA -0.811 55.356 56.400 -0.389 0.000 0.762 255 E CB 2.193 31.688 29.700 -0.343 0.000 1.199 255 E HN 0.167 nan 8.360 nan 0.000 0.422 256 K N 2.011 122.042 120.400 -0.616 0.000 2.138 256 K HA 0.509 4.835 4.320 0.011 0.000 0.263 256 K C -1.078 175.120 176.600 -0.670 0.000 0.965 256 K CA -0.448 55.527 56.287 -0.520 0.000 0.868 256 K CB 1.006 33.392 32.500 -0.190 0.000 1.083 256 K HN 0.296 nan 8.250 nan 0.000 0.443 257 F N 2.445 122.436 119.950 0.067 0.000 2.546 257 F HA 0.354 4.888 4.527 0.011 0.000 0.320 257 F C -1.796 174.042 175.800 0.062 0.000 1.076 257 F CA -2.511 55.434 58.000 -0.092 0.000 0.928 257 F CB 1.191 39.907 39.000 -0.474 0.000 1.189 257 F HN 0.348 nan 8.300 nan 0.000 0.465 258 P HA 0.049 nan 4.420 nan 0.000 0.264 258 P C -0.273 177.190 177.300 0.272 0.000 1.193 258 P CA 0.111 63.320 63.100 0.181 0.000 0.763 258 P CB 0.790 32.557 31.700 0.113 0.000 0.810 259 D N 2.557 123.133 120.400 0.292 0.000 2.322 259 D HA -0.151 4.496 4.640 0.011 0.000 0.210 259 D C 2.136 178.614 176.300 0.296 0.000 0.983 259 D CA 1.810 56.027 54.000 0.362 0.000 0.902 259 D CB -0.448 40.498 40.800 0.244 0.000 0.905 259 D HN 0.610 nan 8.370 nan 0.000 0.483 260 G N -0.229 108.697 108.800 0.210 0.000 2.448 260 G HA2 -0.234 3.733 3.960 0.011 0.000 0.218 260 G HA3 -0.234 3.733 3.960 0.011 0.000 0.218 260 G C 1.293 176.286 174.900 0.155 0.000 1.135 260 G CA 0.101 45.299 45.100 0.163 0.000 0.784 260 G HN 0.332 nan 8.290 nan 0.000 0.543 261 F N 0.289 120.218 119.950 -0.036 0.000 2.146 261 F HA 0.044 4.579 4.527 0.012 0.000 0.298 261 F C 2.019 177.718 175.800 -0.168 0.000 1.096 261 F CA 0.860 58.745 58.000 -0.192 0.000 1.275 261 F CB -0.226 38.505 39.000 -0.448 0.000 1.008 261 F HN 0.199 nan 8.300 nan 0.000 0.480 262 W N 0.598 121.836 121.300 -0.104 0.000 2.825 262 W HA 0.081 4.747 4.660 0.010 0.000 0.243 262 W C 1.290 177.880 176.519 0.119 0.000 1.293 262 W CA 0.172 57.351 57.345 -0.276 0.000 1.403 262 W CB -0.235 29.151 29.460 -0.124 0.000 1.134 262 W HN 0.022 nan 8.180 nan 0.000 0.666 263 L N -0.010 121.383 121.223 0.284 0.000 2.693 263 L HA 0.376 4.723 4.340 0.011 0.000 0.235 263 L C 1.862 178.840 176.870 0.179 0.000 1.127 263 L CA 0.503 55.508 54.840 0.275 0.000 0.914 263 L CB -0.406 41.775 42.059 0.203 0.000 1.193 263 L HN 0.170 nan 8.230 nan 0.000 0.502 264 G N 0.340 109.217 108.800 0.128 0.000 2.162 264 G HA2 -0.305 3.662 3.960 0.011 0.000 0.260 264 G HA3 -0.305 3.662 3.960 0.011 0.000 0.260 264 G C 0.791 175.724 174.900 0.054 0.000 0.976 264 G CA 0.733 45.874 45.100 0.068 0.000 0.655 264 G HN 0.455 nan 8.290 nan 0.000 0.533 265 E N -0.474 119.766 120.200 0.068 0.000 2.060 265 E HA 0.083 4.440 4.350 0.011 0.000 0.189 265 E C 1.425 178.065 176.600 0.067 0.000 0.974 265 E CA 0.619 57.057 56.400 0.064 0.000 0.808 265 E CB 0.134 29.877 29.700 0.071 0.000 0.768 265 E HN 0.626 nan 8.360 nan 0.000 0.453 266 Q N 0.434 120.288 119.800 0.091 0.000 2.205 266 Q HA 0.376 4.723 4.340 0.011 0.000 0.249 266 Q C -0.650 175.436 176.000 0.143 0.000 0.948 266 Q CA -0.433 55.429 55.803 0.098 0.000 0.895 266 Q CB 1.103 29.904 28.738 0.104 0.000 1.249 266 Q HN 0.045 nan 8.270 nan 0.000 0.458 267 L N 0.831 122.108 121.223 0.089 0.000 2.440 267 L HA 0.662 5.009 4.340 0.011 0.000 0.262 267 L C -0.676 176.187 176.870 -0.013 0.000 1.072 267 L CA -1.043 53.849 54.840 0.086 0.000 0.798 267 L CB 1.423 43.487 42.059 0.008 0.000 1.307 267 L HN 0.367 nan 8.230 nan 0.000 0.475 268 V N -0.225 119.623 119.914 -0.110 0.000 2.668 268 V HA 0.372 4.499 4.120 0.011 0.000 0.304 268 V C -0.837 174.977 176.094 -0.466 0.000 1.071 268 V CA -0.542 61.495 62.300 -0.439 0.000 0.894 268 V CB 1.929 33.263 31.823 -0.815 0.000 1.008 268 V HN 0.839 nan 8.190 nan 0.000 0.425 269 c N 4.083 122.293 118.600 -0.649 0.000 2.634 269 c HA 0.784 5.361 4.570 0.011 0.000 0.313 269 c C -0.882 172.855 174.090 -0.589 0.000 1.198 269 c CA -0.820 55.255 56.329 -0.423 0.000 1.605 269 c CB 1.846 44.217 42.510 -0.232 0.000 2.196 269 c HN 0.884 nan 8.230 nan 0.000 0.486 270 W N 0.377 121.678 121.300 0.003 0.000 3.083 270 W HA 0.382 5.049 4.660 0.011 0.000 0.333 270 W C -0.395 176.119 176.519 -0.008 0.000 1.217 270 W CA -0.538 56.806 57.345 -0.000 0.000 1.170 270 W CB 1.171 30.627 29.460 -0.008 0.000 1.437 270 W HN 0.675 nan 8.180 nan 0.000 0.557 271 Q N 1.347 121.282 119.800 0.225 0.000 2.308 271 Q HA 0.218 4.564 4.340 0.011 0.000 0.313 271 Q C 0.536 176.612 176.000 0.127 0.000 1.075 271 Q CA 0.324 56.204 55.803 0.128 0.000 0.995 271 Q CB 0.641 29.442 28.738 0.104 0.000 1.107 271 Q HN 0.392 nan 8.270 nan 0.000 0.380 272 A N 3.479 126.351 122.820 0.086 0.000 2.600 272 A HA 0.250 4.577 4.320 0.011 0.000 0.244 272 A C 1.275 178.910 177.584 0.085 0.000 1.016 272 A CA 0.856 52.941 52.037 0.080 0.000 0.778 272 A CB -0.757 18.273 19.000 0.051 0.000 0.920 272 A HN 1.309 nan 8.150 nan 0.000 0.513 273 G N 1.583 110.445 108.800 0.103 0.000 2.143 273 G HA2 -0.189 3.778 3.960 0.011 0.000 0.249 273 G HA3 -0.189 3.778 3.960 0.011 0.000 0.249 273 G C 0.754 175.695 174.900 0.069 0.000 0.981 273 G CA 1.217 46.374 45.100 0.095 0.000 0.665 273 G HN 2.349 nan 8.290 nan 0.000 0.528 274 T N -2.189 112.392 114.554 0.046 0.000 3.145 274 T HA 0.407 4.764 4.350 0.011 0.000 0.281 274 T C 0.791 175.353 174.700 -0.231 0.000 1.003 274 T CA 0.963 63.050 62.100 -0.022 0.000 0.901 274 T CB 0.304 69.197 68.868 0.042 0.000 1.112 274 T HN 0.407 nan 8.240 nan 0.000 0.535 275 T N 5.975 120.312 114.554 -0.361 0.000 2.822 275 T HA 0.158 4.515 4.350 0.011 0.000 0.288 275 T C -2.175 171.844 174.700 -1.134 0.000 0.991 275 T CA -0.467 61.020 62.100 -1.022 0.000 1.176 275 T CB 0.696 68.752 68.868 -1.353 0.000 0.951 275 T HN 0.251 nan 8.240 nan 0.000 0.526 276 P HA 0.094 nan 4.420 nan 0.000 0.225 276 P C 0.301 177.420 177.300 -0.301 0.000 1.768 276 P CA -0.296 62.444 63.100 -0.600 0.000 0.943 276 P CB -0.374 31.014 31.700 -0.519 0.000 1.936 277 W N 2.024 123.245 121.300 -0.132 0.000 2.305 277 W HA -0.264 4.402 4.660 0.011 0.000 0.308 277 W C 2.307 178.900 176.519 0.123 0.000 1.226 277 W CA 1.357 58.695 57.345 -0.012 0.000 1.253 277 W CB -1.241 28.184 29.460 -0.060 0.000 1.146 277 W HN 0.267 nan 8.180 nan 0.000 0.507 278 N N 1.986 120.849 118.700 0.271 0.000 2.364 278 N HA -0.175 4.572 4.740 0.011 0.000 0.183 278 N C 1.512 177.092 175.510 0.118 0.000 1.022 278 N CA 1.860 55.016 53.050 0.176 0.000 0.883 278 N CB -1.079 37.457 38.487 0.082 0.000 0.965 278 N HN 0.446 nan 8.380 nan 0.000 0.438 279 I N -3.160 117.440 120.570 0.049 0.000 2.830 279 I HA 0.129 4.306 4.170 0.011 0.000 0.263 279 I C -0.221 175.845 176.117 -0.085 0.000 1.230 279 I CA 0.082 61.339 61.300 -0.072 0.000 1.480 279 I CB -0.404 37.479 38.000 -0.196 0.000 1.095 279 I HN -0.239 nan 8.210 nan 0.000 0.455 280 F N 3.860 123.918 119.950 0.180 0.000 2.394 280 F HA 0.521 5.055 4.527 0.011 0.000 0.340 280 F C -1.981 173.988 175.800 0.281 0.000 1.105 280 F CA -2.669 55.503 58.000 0.286 0.000 1.124 280 F CB 0.439 39.624 39.000 0.309 0.000 1.145 280 F HN -0.107 nan 8.300 nan 0.000 0.505 281 P HA 0.227 nan 4.420 nan 0.000 0.278 281 P C -0.710 176.825 177.300 0.392 0.000 1.258 281 P CA -0.340 62.960 63.100 0.333 0.000 0.811 281 P CB 1.403 33.244 31.700 0.235 0.000 1.063 282 V N -0.745 119.324 119.914 0.258 0.000 3.083 282 V HA 0.495 4.622 4.120 0.011 0.000 0.306 282 V C 0.123 176.324 176.094 0.178 0.000 1.077 282 V CA -0.527 61.915 62.300 0.236 0.000 1.073 282 V CB 0.248 32.155 31.823 0.140 0.000 1.081 282 V HN 0.302 nan 8.190 nan 0.000 0.474 283 I N 1.857 122.517 120.570 0.150 0.000 2.447 283 I HA 0.446 4.623 4.170 0.011 0.000 0.287 283 I C -0.282 175.834 176.117 -0.002 0.000 1.023 283 I CA -0.134 61.198 61.300 0.053 0.000 1.083 283 I CB 2.036 40.050 38.000 0.023 0.000 1.245 283 I HN 0.687 nan 8.210 nan 0.000 0.434 284 S N 7.092 122.752 115.700 -0.067 0.000 2.449 284 S HA 0.645 5.122 4.470 0.011 0.000 0.310 284 S C -0.446 174.022 174.600 -0.221 0.000 1.096 284 S CA -0.620 57.475 58.200 -0.175 0.000 1.095 284 S CB 1.287 64.350 63.200 -0.228 0.000 1.007 284 S HN 0.350 nan 8.310 nan 0.000 0.474 285 L N 3.505 124.540 121.223 -0.313 0.000 2.313 285 L HA 0.492 4.839 4.340 0.011 0.000 0.283 285 L C -1.223 175.364 176.870 -0.471 0.000 1.013 285 L CA -0.823 53.818 54.840 -0.331 0.000 0.816 285 L CB 0.688 42.551 42.059 -0.326 0.000 1.236 285 L HN 0.611 nan 8.230 nan 0.000 0.419 286 Y N 3.844 123.888 120.300 -0.426 0.000 2.327 286 Y HA 0.428 4.985 4.550 0.011 0.000 0.336 286 Y C 0.134 175.738 175.900 -0.492 0.000 1.035 286 Y CA -0.194 57.629 58.100 -0.462 0.000 1.165 286 Y CB 0.983 39.213 38.460 -0.383 0.000 1.181 286 Y HN 0.370 nan 8.280 nan 0.000 0.494 287 L N 4.602 125.437 121.223 -0.646 0.000 2.325 287 L HA 0.438 4.785 4.340 0.011 0.000 0.278 287 L C 0.215 176.814 176.870 -0.451 0.000 1.023 287 L CA -1.033 53.424 54.840 -0.638 0.000 0.811 287 L CB 1.497 42.964 42.059 -0.987 0.000 1.249 287 L HN 0.642 nan 8.230 nan 0.000 0.431 288 M N 1.870 121.365 119.600 -0.175 0.000 2.261 288 M HA 0.122 4.609 4.480 0.011 0.000 0.350 288 M C 0.515 176.862 176.300 0.079 0.000 1.343 288 M CA 0.477 55.765 55.300 -0.019 0.000 1.003 288 M CB 0.524 33.146 32.600 0.038 0.000 1.848 288 M HN 0.701 nan 8.290 nan 0.000 0.456 289 G N 3.282 112.197 108.800 0.191 0.000 2.525 289 G HA2 0.210 4.177 3.960 0.011 0.000 0.287 289 G HA3 0.210 4.177 3.960 0.011 0.000 0.287 289 G C 0.140 175.213 174.900 0.289 0.000 1.350 289 G CA -0.409 44.922 45.100 0.384 0.000 1.039 289 G HN 0.870 nan 8.290 nan 0.000 0.513 290 E N -1.543 118.830 120.200 0.288 0.000 2.340 290 E HA 0.066 4.423 4.350 0.011 0.000 0.194 290 E C 0.520 177.198 176.600 0.130 0.000 0.996 290 E CA 0.163 56.671 56.400 0.180 0.000 0.869 290 E CB 0.600 30.385 29.700 0.142 0.000 0.835 290 E HN 0.065 nan 8.360 nan 0.000 0.493 291 V N 1.897 121.901 119.914 0.150 0.000 2.612 291 V HA 0.097 4.224 4.120 0.011 0.000 0.301 291 V C 0.259 176.419 176.094 0.109 0.000 1.046 291 V CA -0.479 61.889 62.300 0.112 0.000 0.946 291 V CB 1.830 33.720 31.823 0.111 0.000 1.003 291 V HN 0.079 nan 8.190 nan 0.000 0.459 292 T N 4.700 119.301 114.554 0.080 0.000 2.934 292 T HA 0.021 4.378 4.350 0.011 0.000 0.306 292 T C 0.879 175.624 174.700 0.076 0.000 1.042 292 T CA 0.258 62.399 62.100 0.069 0.000 1.145 292 T CB -0.219 68.680 68.868 0.051 0.000 0.982 292 T HN 0.811 nan 8.240 nan 0.000 0.544 293 N N 0.618 119.361 118.700 0.071 0.000 2.713 293 N HA -0.160 4.586 4.740 0.011 0.000 0.251 293 N C -0.115 175.451 175.510 0.094 0.000 1.117 293 N CA 0.983 54.075 53.050 0.070 0.000 0.770 293 N CB -0.524 37.996 38.487 0.055 0.000 1.137 293 N HN 0.776 nan 8.380 nan 0.000 0.566 294 Q N 0.998 120.871 119.800 0.123 0.000 2.331 294 Q HA 0.500 4.847 4.340 0.011 0.000 0.267 294 Q C -0.463 175.660 176.000 0.206 0.000 1.006 294 Q CA -0.268 55.636 55.803 0.168 0.000 0.818 294 Q CB 1.623 30.475 28.738 0.190 0.000 1.276 294 Q HN 0.288 nan 8.270 nan 0.000 0.450 295 S N 3.123 118.958 115.700 0.226 0.000 2.715 295 S HA 0.896 5.373 4.470 0.011 0.000 0.307 295 S C -0.508 174.274 174.600 0.303 0.000 1.119 295 S CA -0.634 57.691 58.200 0.208 0.000 0.937 295 S CB 1.250 64.528 63.200 0.130 0.000 1.150 295 S HN 0.550 nan 8.310 nan 0.000 0.521 296 F N -1.349 118.635 119.950 0.058 0.000 2.643 296 F HA 0.876 5.410 4.527 0.011 0.000 0.314 296 F C -0.725 174.910 175.800 -0.275 0.000 1.096 296 F CA -1.332 56.569 58.000 -0.165 0.000 0.953 296 F CB 1.353 39.993 39.000 -0.599 0.000 1.345 296 F HN 0.921 nan 8.300 nan 0.000 0.468 297 R N 2.243 122.551 120.500 -0.319 0.000 2.740 297 R HA 0.861 5.207 4.340 0.011 0.000 0.282 297 R C -1.398 174.636 176.300 -0.444 0.000 0.969 297 R CA -0.963 54.686 56.100 -0.752 0.000 0.918 297 R CB 2.391 31.749 30.300 -1.570 0.000 1.175 297 R HN 0.971 nan 8.270 nan 0.000 0.464 298 I N -0.830 119.427 120.570 -0.521 0.000 2.433 298 I HA 0.546 4.723 4.170 0.011 0.000 0.292 298 I C -1.125 174.878 176.117 -0.191 0.000 1.001 298 I CA -0.720 60.319 61.300 -0.435 0.000 1.119 298 I CB 2.571 40.002 38.000 -0.948 0.000 1.289 298 I HN 0.554 nan 8.210 nan 0.000 0.438 299 T N 7.470 122.065 114.554 0.068 0.000 2.812 299 T HA 0.634 4.991 4.350 0.011 0.000 0.282 299 T C -0.118 174.691 174.700 0.181 0.000 0.990 299 T CA -0.437 61.709 62.100 0.076 0.000 0.960 299 T CB 1.433 70.303 68.868 0.004 0.000 0.948 299 T HN 0.652 nan 8.240 nan 0.000 0.438 300 I N 0.762 121.421 120.570 0.148 0.000 2.750 300 I HA 0.754 4.931 4.170 0.011 0.000 0.308 300 I C -0.901 175.285 176.117 0.115 0.000 1.016 300 I CA -1.410 59.935 61.300 0.075 0.000 1.098 300 I CB 1.240 39.310 38.000 0.116 0.000 1.279 300 I HN 0.420 nan 8.210 nan 0.000 0.454 301 L N 2.902 124.143 121.223 0.029 0.000 2.331 301 L HA 0.552 4.899 4.340 0.011 0.000 0.268 301 L C -1.531 175.225 176.870 -0.189 0.000 1.015 301 L CA -1.734 53.113 54.840 0.012 0.000 0.807 301 L CB 0.965 42.986 42.059 -0.064 0.000 1.293 301 L HN 0.410 nan 8.230 nan 0.000 0.451 302 P HA -0.198 nan 4.420 nan 0.000 0.218 302 P C 0.967 177.885 177.300 -0.637 0.000 1.146 302 P CA 1.273 63.779 63.100 -0.991 0.000 0.813 302 P CB 0.224 31.754 31.700 -0.283 0.000 0.778 303 Q N -0.772 118.696 119.800 -0.553 0.000 2.364 303 Q HA -0.162 4.185 4.340 0.011 0.000 0.209 303 Q C 2.185 178.000 176.000 -0.308 0.000 0.977 303 Q CA 1.384 56.790 55.803 -0.661 0.000 0.885 303 Q CB -0.426 27.811 28.738 -0.835 0.000 0.941 303 Q HN 0.322 nan 8.270 nan 0.000 0.464 304 Q N -1.838 117.813 119.800 -0.248 0.000 2.226 304 Q HA -0.016 4.330 4.340 0.011 0.000 0.199 304 Q C 1.095 177.089 176.000 -0.009 0.000 0.945 304 Q CA 0.858 56.608 55.803 -0.089 0.000 0.861 304 Q CB 0.145 28.861 28.738 -0.037 0.000 0.953 304 Q HN 0.676 nan 8.270 nan 0.000 0.490 305 Y N -1.689 118.615 120.300 0.007 0.000 2.466 305 Y HA 0.405 4.962 4.550 0.011 0.000 0.272 305 Y C -0.108 175.796 175.900 0.006 0.000 1.169 305 Y CA -0.256 57.835 58.100 -0.015 0.000 1.285 305 Y CB 0.007 38.454 38.460 -0.022 0.000 1.078 305 Y HN -0.175 nan 8.280 nan 0.000 0.523 306 L N 3.245 124.401 121.223 -0.111 0.000 2.314 306 L HA 0.400 4.747 4.340 0.011 0.000 0.275 306 L C -0.010 176.961 176.870 0.169 0.000 1.068 306 L CA -0.330 54.522 54.840 0.020 0.000 0.894 306 L CB 0.679 42.608 42.059 -0.217 0.000 1.275 306 L HN 0.102 nan 8.230 nan 0.000 0.432 307 R N 4.725 125.348 120.500 0.205 0.000 2.296 307 R HA 0.208 4.555 4.340 0.011 0.000 0.323 307 R C -2.145 174.338 176.300 0.306 0.000 1.067 307 R CA -1.571 54.655 56.100 0.211 0.000 0.946 307 R CB 0.703 31.076 30.300 0.123 0.000 0.991 307 R HN 0.267 nan 8.270 nan 0.000 0.448 308 P HA -0.025 nan 4.420 nan 0.000 0.266 308 P C -0.353 176.966 177.300 0.031 0.000 1.195 308 P CA 0.127 63.322 63.100 0.159 0.000 0.768 308 P CB 0.956 32.754 31.700 0.164 0.000 0.838 316 Q N -0.058 119.734 119.800 -0.014 0.000 2.198 316 Q HA 0.307 4.654 4.340 0.011 0.000 0.209 316 Q C -0.926 175.075 176.000 0.002 0.000 0.848 316 Q CA -0.083 55.718 55.803 -0.004 0.000 0.974 316 Q CB 0.312 29.051 28.738 0.001 0.000 1.115 316 Q HN 0.413 nan 8.270 nan 0.000 0.494 317 D N 0.470 120.863 120.400 -0.011 0.000 2.384 317 D HA 0.239 4.885 4.640 0.011 0.000 0.250 317 D C -0.742 175.543 176.300 -0.025 0.000 1.029 317 D CA -0.437 53.561 54.000 -0.002 0.000 0.990 317 D CB 1.162 41.948 40.800 -0.024 0.000 1.175 317 D HN -0.128 nan 8.370 nan 0.000 0.532 318 D N 0.376 120.778 120.400 0.004 0.000 2.329 318 D HA 0.304 4.951 4.640 0.011 0.000 0.232 318 D C -0.556 175.575 176.300 -0.282 0.000 1.088 318 D CA -0.115 53.818 54.000 -0.112 0.000 0.835 318 D CB 0.822 41.665 40.800 0.072 0.000 1.078 318 D HN 0.157 nan 8.370 nan 0.000 0.495 319 c N 2.839 121.127 118.600 -0.520 0.000 2.456 319 c HA 0.635 5.212 4.570 0.011 0.000 0.325 319 c C -0.621 173.073 174.090 -0.661 0.000 1.217 319 c CA -0.715 55.356 56.329 -0.430 0.000 1.687 319 c CB -0.001 42.383 42.510 -0.210 0.000 2.270 319 c HN 0.528 nan 8.230 nan 0.000 0.499 320 Y N 0.472 120.807 120.300 0.059 0.000 2.581 320 Y HA 0.598 5.155 4.550 0.011 0.000 0.345 320 Y C -0.137 175.846 175.900 0.139 0.000 1.036 320 Y CA -0.950 57.214 58.100 0.106 0.000 1.042 320 Y CB 1.341 39.884 38.460 0.138 0.000 1.289 320 Y HN 0.593 nan 8.280 nan 0.000 0.471 321 K N 1.621 122.196 120.400 0.292 0.000 2.207 321 K HA 0.487 4.814 4.320 0.011 0.000 0.255 321 K C -1.413 175.294 176.600 0.179 0.000 0.941 321 K CA -0.643 55.767 56.287 0.205 0.000 0.825 321 K CB 1.027 33.593 32.500 0.110 0.000 1.119 321 K HN 0.582 nan 8.250 nan 0.000 0.430 322 F N 3.672 123.476 119.950 -0.243 0.000 2.519 322 F HA 0.213 4.747 4.527 0.011 0.000 0.375 322 F C 0.401 176.171 175.800 -0.050 0.000 1.084 322 F CA -0.090 57.721 58.000 -0.315 0.000 1.147 322 F CB 0.558 39.032 39.000 -0.877 0.000 1.088 322 F HN 0.719 nan 8.300 nan 0.000 0.555 323 A N 7.419 130.079 122.820 -0.266 0.000 2.415 323 A HA 0.341 4.667 4.320 0.011 0.000 0.248 323 A C 0.373 177.765 177.584 -0.320 0.000 1.299 323 A CA -0.207 51.714 52.037 -0.193 0.000 0.899 323 A CB -0.891 18.094 19.000 -0.025 0.000 0.997 323 A HN 0.609 nan 8.150 nan 0.000 0.506 324 I N 1.504 121.606 120.570 -0.780 0.000 2.354 324 I HA 0.357 4.534 4.170 0.011 0.000 0.292 324 I C 0.339 176.389 176.117 -0.112 0.000 0.989 324 I CA -0.267 60.745 61.300 -0.479 0.000 1.188 324 I CB 1.850 39.501 38.000 -0.583 0.000 1.342 324 I HN 0.308 nan 8.210 nan 0.000 0.457 325 S N 4.798 120.489 115.700 -0.016 0.000 2.697 325 S HA 0.458 4.935 4.470 0.011 0.000 0.289 325 S C -0.858 173.412 174.600 -0.550 0.000 1.149 325 S CA -0.892 57.174 58.200 -0.222 0.000 0.850 325 S CB 1.933 65.024 63.200 -0.182 0.000 1.151 325 S HN 0.628 nan 8.310 nan 0.000 0.491 326 Q N 0.539 119.758 119.800 -0.968 0.000 2.293 326 Q HA 0.547 4.894 4.340 0.011 0.000 0.251 326 Q C -0.718 175.094 176.000 -0.313 0.000 0.930 326 Q CA -0.264 55.077 55.803 -0.770 0.000 0.893 326 Q CB 1.122 29.390 28.738 -0.784 0.000 1.215 326 Q HN 0.744 nan 8.270 nan 0.000 0.425 327 S N 0.871 116.464 115.700 -0.179 0.000 2.568 327 S HA 0.438 4.915 4.470 0.011 0.000 0.293 327 S C 0.007 174.547 174.600 -0.100 0.000 1.089 327 S CA -0.178 57.949 58.200 -0.121 0.000 0.945 327 S CB 1.564 64.708 63.200 -0.094 0.000 1.077 327 S HN 0.721 nan 8.310 nan 0.000 0.485 328 S N 0.711 116.348 115.700 -0.106 0.000 2.578 328 S HA 0.095 4.572 4.470 0.011 0.000 0.228 328 S C 0.885 175.388 174.600 -0.162 0.000 1.022 328 S CA 0.469 58.601 58.200 -0.112 0.000 0.967 328 S CB -0.143 63.009 63.200 -0.080 0.000 0.914 328 S HN 0.858 nan 8.310 nan 0.000 0.515 329 T N -0.700 113.765 114.554 -0.149 0.000 3.243 329 T HA 0.606 4.963 4.350 0.011 0.000 0.264 329 T C 0.960 175.541 174.700 -0.198 0.000 1.000 329 T CA 0.144 62.143 62.100 -0.168 0.000 0.901 329 T CB -0.313 68.475 68.868 -0.133 0.000 1.083 329 T HN 1.250 nan 8.240 nan 0.000 0.559 330 G N 1.132 109.811 108.800 -0.202 0.000 2.685 330 G HA2 -0.095 3.871 3.960 0.011 0.000 0.387 330 G HA3 -0.095 3.871 3.960 0.011 0.000 0.387 330 G C -0.415 174.430 174.900 -0.093 0.000 1.324 330 G CA -0.665 44.338 45.100 -0.161 0.000 0.878 330 G HN 0.517 nan 8.290 nan 0.000 0.527 331 T N 0.251 114.778 114.554 -0.045 0.000 2.851 331 T HA 0.475 4.831 4.350 0.011 0.000 0.298 331 T C 0.397 175.072 174.700 -0.041 0.000 0.977 331 T CA 0.142 62.233 62.100 -0.015 0.000 1.126 331 T CB 1.298 70.180 68.868 0.024 0.000 0.916 331 T HN 1.116 nan 8.240 nan 0.000 0.529 332 V N 5.363 125.260 119.914 -0.029 0.000 2.349 332 V HA 0.285 4.412 4.120 0.011 0.000 0.284 332 V C 0.128 176.234 176.094 0.020 0.000 1.014 332 V CA -0.688 61.600 62.300 -0.020 0.000 0.826 332 V CB 1.164 32.969 31.823 -0.031 0.000 1.009 332 V HN 0.919 nan 8.190 nan 0.000 0.431 333 M N 4.700 124.327 119.600 0.046 0.000 3.011 333 M HA 0.324 4.811 4.480 0.011 0.000 0.292 333 M C 1.066 177.432 176.300 0.110 0.000 1.440 333 M CA 0.259 55.606 55.300 0.079 0.000 1.552 333 M CB 0.143 32.801 32.600 0.096 0.000 1.187 333 M HN 0.797 nan 8.290 nan 0.000 0.520 334 G N 0.691 109.546 108.800 0.092 0.000 2.531 334 G HA2 0.475 4.441 3.960 0.011 0.000 0.253 334 G HA3 0.475 4.441 3.960 0.011 0.000 0.253 334 G C 0.932 175.907 174.900 0.125 0.000 1.439 334 G CA 0.034 45.195 45.100 0.102 0.000 1.056 334 G HN 0.656 nan 8.290 nan 0.000 0.555 335 A N -1.437 121.461 122.820 0.130 0.000 1.978 335 A HA -0.030 4.297 4.320 0.011 0.000 0.220 335 A C 2.522 180.184 177.584 0.131 0.000 1.170 335 A CA 2.029 54.159 52.037 0.155 0.000 0.636 335 A CB -0.725 18.402 19.000 0.212 0.000 0.810 335 A HN 0.487 nan 8.150 nan 0.000 0.448 336 V N 0.250 120.230 119.914 0.110 0.000 2.392 336 V HA -0.271 3.856 4.120 0.011 0.000 0.249 336 V C 2.375 178.539 176.094 0.116 0.000 1.059 336 V CA 1.911 64.271 62.300 0.101 0.000 1.051 336 V CB -0.547 31.329 31.823 0.088 0.000 0.658 336 V HN 0.543 nan 8.190 nan 0.000 0.455 337 I N -1.035 119.625 120.570 0.151 0.000 2.296 337 I HA -0.107 4.070 4.170 0.011 0.000 0.242 337 I C 2.381 178.686 176.117 0.312 0.000 1.087 337 I CA 1.536 62.980 61.300 0.241 0.000 1.393 337 I CB -0.836 37.301 38.000 0.229 0.000 1.093 337 I HN 0.287 nan 8.210 nan 0.000 0.421 338 M N 0.227 119.977 119.600 0.250 0.000 2.267 338 M HA -0.198 4.289 4.480 0.011 0.000 0.263 338 M C 1.674 178.049 176.300 0.125 0.000 1.063 338 M CA 1.512 56.955 55.300 0.238 0.000 1.090 338 M CB -0.467 32.223 32.600 0.149 0.000 1.392 338 M HN 0.214 nan 8.290 nan 0.000 0.422 339 E N -0.280 119.954 120.200 0.057 0.000 2.516 339 E HA -0.048 4.309 4.350 0.011 0.000 0.199 339 E C 1.812 178.341 176.600 -0.118 0.000 1.069 339 E CA 0.415 56.815 56.400 -0.001 0.000 0.876 339 E CB -0.041 29.688 29.700 0.049 0.000 0.843 339 E HN 0.589 nan 8.360 nan 0.000 0.530 340 G N -0.005 108.572 108.800 -0.371 0.000 2.887 340 G HA2 0.107 4.074 3.960 0.011 0.000 0.211 340 G HA3 0.107 4.074 3.960 0.011 0.000 0.211 340 G C 0.155 174.379 174.900 -1.127 0.000 1.152 340 G CA -0.111 44.428 45.100 -0.934 0.000 0.769 340 G HN -0.003 nan 8.290 nan 0.000 0.541 341 F N -2.074 117.899 119.950 0.039 0.000 2.613 341 F HA 0.470 5.003 4.527 0.011 0.000 0.314 341 F C -0.975 174.884 175.800 0.098 0.000 1.075 341 F CA -1.755 56.287 58.000 0.070 0.000 0.945 341 F CB 1.464 40.549 39.000 0.142 0.000 1.310 341 F HN -0.124 nan 8.300 nan 0.000 0.467 342 Y N 2.395 122.765 120.300 0.116 0.000 2.452 342 Y HA 0.573 5.130 4.550 0.011 0.000 0.348 342 Y C -0.786 174.988 175.900 -0.211 0.000 0.985 342 Y CA -1.352 56.724 58.100 -0.041 0.000 1.214 342 Y CB 0.547 38.980 38.460 -0.043 0.000 1.136 342 Y HN 0.294 nan 8.280 nan 0.000 0.523 343 V N 7.763 127.420 119.914 -0.429 0.000 2.347 343 V HA 0.291 4.418 4.120 0.011 0.000 0.280 343 V C -0.480 175.110 176.094 -0.840 0.000 1.021 343 V CA -0.920 60.928 62.300 -0.753 0.000 0.847 343 V CB 1.134 32.595 31.823 -0.604 0.000 0.990 343 V HN 0.526 nan 8.190 nan 0.000 0.444 344 V N 5.945 125.266 119.914 -0.988 0.000 2.364 344 V HA 0.392 4.519 4.120 0.011 0.000 0.272 344 V C -0.247 175.382 176.094 -0.776 0.000 1.036 344 V CA -0.284 61.562 62.300 -0.756 0.000 0.880 344 V CB 0.968 32.431 31.823 -0.600 0.000 0.991 344 V HN 0.715 nan 8.190 nan 0.000 0.460 345 F N 2.787 122.214 119.950 -0.872 0.000 2.425 345 F HA 0.263 4.796 4.527 0.011 0.000 0.354 345 F C 0.920 176.373 175.800 -0.579 0.000 1.162 345 F CA -0.415 57.018 58.000 -0.944 0.000 1.250 345 F CB 0.406 38.296 39.000 -1.851 0.000 1.579 345 F HN 0.439 nan 8.300 nan 0.000 0.589 346 D N 2.749 123.037 120.400 -0.187 0.000 2.545 346 D HA 0.059 4.706 4.640 0.011 0.000 0.227 346 D C 1.454 177.776 176.300 0.037 0.000 1.150 346 D CA 0.176 54.136 54.000 -0.067 0.000 1.046 346 D CB 0.210 40.965 40.800 -0.075 0.000 1.098 346 D HN 0.447 nan 8.370 nan 0.000 0.502 347 R N 1.397 121.961 120.500 0.106 0.000 2.096 347 R HA -0.135 4.212 4.340 0.011 0.000 0.235 347 R C 2.191 178.608 176.300 0.194 0.000 1.127 347 R CA 1.450 57.705 56.100 0.258 0.000 0.968 347 R CB -0.104 30.395 30.300 0.330 0.000 0.861 347 R HN 0.339 nan 8.270 nan 0.000 0.440 348 A N 1.276 124.180 122.820 0.139 0.000 1.917 348 A HA -0.195 4.132 4.320 0.011 0.000 0.219 348 A C 1.827 179.443 177.584 0.053 0.000 1.182 348 A CA 1.539 53.635 52.037 0.097 0.000 0.633 348 A CB -0.276 18.767 19.000 0.072 0.000 0.819 348 A HN 0.258 nan 8.150 nan 0.000 0.448 349 R N -1.890 118.619 120.500 0.015 0.000 2.432 349 R HA 0.222 4.569 4.340 0.011 0.000 0.260 349 R C -0.104 176.197 176.300 0.002 0.000 0.935 349 R CA 0.137 56.222 56.100 -0.025 0.000 1.080 349 R CB 0.202 30.435 30.300 -0.112 0.000 1.155 349 R HN 0.449 nan 8.270 nan 0.000 0.531 350 K N 1.847 122.284 120.400 0.061 0.000 3.244 350 K HA -0.204 4.122 4.320 0.011 0.000 0.270 350 K C -1.172 175.485 176.600 0.095 0.000 1.016 350 K CA 0.764 57.109 56.287 0.096 0.000 0.754 350 K CB -0.678 31.857 32.500 0.058 0.000 1.326 350 K HN 0.461 nan 8.250 nan 0.000 0.465 351 R N -0.483 120.072 120.500 0.092 0.000 2.692 351 R HA 0.577 4.924 4.340 0.011 0.000 0.269 351 R C -0.971 175.384 176.300 0.093 0.000 1.030 351 R CA -1.130 55.037 56.100 0.112 0.000 0.882 351 R CB 1.099 31.438 30.300 0.065 0.000 1.250 351 R HN 0.052 nan 8.270 nan 0.000 0.465 352 I N 1.313 121.941 120.570 0.097 0.000 2.406 352 I HA 0.419 4.596 4.170 0.011 0.000 0.290 352 I C 0.248 176.246 176.117 -0.199 0.000 0.999 352 I CA -0.871 60.308 61.300 -0.202 0.000 1.124 352 I CB 2.221 40.003 38.000 -0.363 0.000 1.289 352 I HN 0.867 nan 8.210 nan 0.000 0.441 353 G N 5.471 113.919 108.800 -0.586 0.000 2.377 353 G HA2 0.640 4.606 3.960 0.011 0.000 0.299 353 G HA3 0.640 4.606 3.960 0.011 0.000 0.299 353 G C -1.204 173.103 174.900 -0.987 0.000 1.150 353 G CA -0.157 44.303 45.100 -1.067 0.000 0.847 353 G HN 0.349 nan 8.290 nan 0.000 0.501 354 F N 0.745 120.330 119.950 -0.608 0.000 2.518 354 F HA 0.671 5.204 4.527 0.011 0.000 0.323 354 F C 0.400 176.000 175.800 -0.333 0.000 1.129 354 F CA -0.577 57.173 58.000 -0.418 0.000 0.920 354 F CB 2.593 41.377 39.000 -0.361 0.000 1.160 354 F HN 0.689 nan 8.300 nan 0.000 0.440 355 A N 2.094 124.890 122.820 -0.040 0.000 2.435 355 A HA 0.762 5.089 4.320 0.011 0.000 0.304 355 A C -1.084 176.698 177.584 0.330 0.000 1.064 355 A CA -0.876 51.209 52.037 0.081 0.000 0.727 355 A CB 1.192 20.101 19.000 -0.153 0.000 1.284 355 A HN 0.468 nan 8.150 nan 0.000 0.415 356 V N 1.825 121.938 119.914 0.332 0.000 2.644 356 V HA 0.111 4.237 4.120 0.011 0.000 0.305 356 V C 1.242 177.485 176.094 0.248 0.000 1.053 356 V CA 0.691 63.147 62.300 0.259 0.000 1.186 356 V CB 0.968 32.886 31.823 0.157 0.000 0.895 356 V HN 0.938 nan 8.190 nan 0.000 0.490 357 S N 4.164 119.960 115.700 0.160 0.000 2.548 357 S HA 0.403 4.880 4.470 0.011 0.000 0.277 357 S C 1.227 175.957 174.600 0.217 0.000 1.315 357 S CA -0.169 58.147 58.200 0.194 0.000 1.050 357 S CB 1.318 64.592 63.200 0.123 0.000 0.918 357 S HN 0.990 nan 8.310 nan 0.000 0.497 358 A N 3.232 126.112 122.820 0.100 0.000 2.119 358 A HA 0.002 4.329 4.320 0.011 0.000 0.217 358 A C 1.894 179.487 177.584 0.016 0.000 1.153 358 A CA 1.151 53.211 52.037 0.038 0.000 0.692 358 A CB -1.011 17.965 19.000 -0.039 0.000 0.799 358 A HN 1.259 nan 8.150 nan 0.000 0.458 359 c N -0.967 117.650 118.600 0.028 0.000 3.243 359 c HA 0.346 4.923 4.570 0.011 0.000 0.286 359 c C 0.899 174.986 174.090 -0.005 0.000 1.373 359 c CA -0.195 56.128 56.329 -0.010 0.000 1.749 359 c CB -1.792 40.711 42.510 -0.012 0.000 2.313 359 c HN 0.667 nan 8.230 nan 0.000 0.644 360 H N 0.795 119.854 119.070 -0.018 0.000 2.707 360 H HA 0.461 5.024 4.556 0.011 0.000 0.359 360 H C -0.805 174.520 175.328 -0.005 0.000 1.113 360 H CA 0.054 56.075 56.048 -0.044 0.000 1.422 360 H CB 0.901 30.591 29.762 -0.119 0.000 1.443 360 H HN 0.160 nan 8.280 nan 0.000 0.591 361 V N 5.376 125.231 119.914 -0.098 0.000 2.488 361 V HA 0.188 4.315 4.120 0.011 0.000 0.277 361 V C 0.078 176.043 176.094 -0.215 0.000 1.046 361 V CA 0.166 62.325 62.300 -0.235 0.000 0.986 361 V CB -0.224 31.481 31.823 -0.197 0.000 0.989 361 V HN 1.052 nan 8.190 nan 0.000 0.475 362 H N 1.796 120.631 119.070 -0.392 0.000 2.928 362 H HA 0.796 5.359 4.556 0.011 0.000 0.285 362 H C -0.991 174.133 175.328 -0.340 0.000 1.438 362 H CA -1.068 54.776 56.048 -0.342 0.000 1.176 362 H CB 1.151 30.789 29.762 -0.206 0.000 1.864 362 H HN 0.548 nan 8.280 nan 0.000 0.567 363 D N -1.445 118.859 120.400 -0.161 0.000 2.627 363 D HA 0.147 4.794 4.640 0.011 0.000 0.259 363 D C 0.718 176.995 176.300 -0.038 0.000 1.164 363 D CA -0.598 53.308 54.000 -0.157 0.000 1.087 363 D CB 0.672 41.438 40.800 -0.058 0.000 1.217 363 D HN 0.861 nan 8.370 nan 0.000 0.630 364 E N -1.180 118.888 120.200 -0.220 0.000 2.481 364 E HA 0.043 4.400 4.350 0.011 0.000 0.195 364 E C 0.485 176.807 176.600 -0.464 0.000 1.047 364 E CA 0.415 56.589 56.400 -0.377 0.000 0.867 364 E CB -0.349 29.005 29.700 -0.576 0.000 0.858 364 E HN 0.489 nan 8.360 nan 0.000 0.513 365 F N 0.440 120.429 119.950 0.064 0.000 2.694 365 F HA 0.398 4.932 4.527 0.011 0.000 0.292 365 F C 1.150 176.979 175.800 0.049 0.000 1.121 365 F CA -0.455 57.576 58.000 0.053 0.000 1.352 365 F CB 0.642 39.674 39.000 0.054 0.000 1.107 365 F HN -0.231 nan 8.300 nan 0.000 0.597 366 R N -0.574 120.046 120.500 0.199 0.000 2.837 366 R HA 0.613 4.960 4.340 0.011 0.000 0.271 366 R C -1.041 175.298 176.300 0.065 0.000 0.993 366 R CA -0.574 55.600 56.100 0.124 0.000 0.931 366 R CB 2.303 32.680 30.300 0.129 0.000 1.206 366 R HN -0.188 nan 8.270 nan 0.000 0.474 367 T N -0.090 114.474 114.554 0.017 0.000 2.923 367 T HA 0.531 4.888 4.350 0.011 0.000 0.311 367 T C -0.984 173.701 174.700 -0.024 0.000 1.183 367 T CA -0.395 61.693 62.100 -0.020 0.000 1.020 367 T CB 1.486 70.231 68.868 -0.204 0.000 1.165 367 T HN 0.708 nan 8.240 nan 0.000 0.482 368 A N 2.187 124.912 122.820 -0.158 0.000 2.547 368 A HA 0.636 4.963 4.320 0.011 0.000 0.233 368 A C 0.560 178.058 177.584 -0.144 0.000 1.067 368 A CA 0.421 52.237 52.037 -0.369 0.000 0.763 368 A CB -0.454 17.915 19.000 -1.052 0.000 1.007 368 A HN 1.510 nan 8.150 nan 0.000 0.506 369 A N 0.594 123.449 122.820 0.059 0.000 2.556 369 A HA 0.675 5.002 4.320 0.011 0.000 0.294 369 A C -1.139 176.540 177.584 0.158 0.000 1.091 369 A CA -0.424 51.672 52.037 0.098 0.000 0.704 369 A CB 1.673 20.698 19.000 0.040 0.000 1.300 369 A HN 1.457 nan 8.150 nan 0.000 0.406 370 V N 1.961 121.930 119.914 0.093 0.000 2.445 370 V HA 0.410 4.537 4.120 0.011 0.000 0.283 370 V C -0.690 175.346 176.094 -0.096 0.000 1.014 370 V CA -0.229 62.069 62.300 -0.003 0.000 0.852 370 V CB 0.966 32.832 31.823 0.072 0.000 1.021 370 V HN 0.963 nan 8.190 nan 0.000 0.435 371 E N 2.240 122.319 120.200 -0.202 0.000 2.277 371 E HA 0.908 5.265 4.350 0.011 0.000 0.266 371 E C 0.157 176.411 176.600 -0.578 0.000 0.901 371 E CA -0.576 55.676 56.400 -0.246 0.000 0.782 371 E CB 2.728 32.428 29.700 0.001 0.000 1.228 371 E HN 0.841 nan 8.360 nan 0.000 0.424 372 G N 1.242 109.505 108.800 -0.895 0.000 2.356 372 G HA2 0.416 4.383 3.960 0.011 0.000 0.294 372 G HA3 0.416 4.383 3.960 0.011 0.000 0.294 372 G C -2.977 171.523 174.900 -0.667 0.000 1.423 372 G CA -0.828 43.487 45.100 -1.307 0.000 0.806 372 G HN 0.374 nan 8.290 nan 0.000 0.527 373 P HA 0.815 nan 4.420 nan 0.000 0.284 373 P C -1.476 175.400 177.300 -0.707 0.000 1.287 373 P CA -0.727 62.119 63.100 -0.423 0.000 0.824 373 P CB 1.266 33.020 31.700 0.091 0.000 1.180 374 F N -1.620 118.348 119.950 0.030 0.000 2.556 374 F HA 0.287 4.821 4.527 0.011 0.000 0.314 374 F C 0.090 175.914 175.800 0.040 0.000 1.106 374 F CA -1.212 56.815 58.000 0.045 0.000 0.911 374 F CB 1.780 40.831 39.000 0.085 0.000 1.190 374 F HN -0.107 nan 8.300 nan 0.000 0.448 375 V N 2.480 122.504 119.914 0.184 0.000 2.485 375 V HA 0.252 4.379 4.120 0.011 0.000 0.287 375 V C -0.099 176.046 176.094 0.086 0.000 1.022 375 V CA 0.586 62.953 62.300 0.111 0.000 1.067 375 V CB 0.563 32.430 31.823 0.074 0.000 0.967 375 V HN 0.829 nan 8.190 nan 0.000 0.479 376 T N 7.005 121.601 114.554 0.070 0.000 2.991 376 T HA 0.553 4.910 4.350 0.011 0.000 0.303 376 T C -0.556 174.161 174.700 0.029 0.000 1.015 376 T CA -0.445 61.673 62.100 0.030 0.000 1.007 376 T CB 1.062 69.944 68.868 0.023 0.000 1.034 376 T HN 0.333 nan 8.240 nan 0.000 0.446 377 L N 2.596 123.826 121.223 0.013 0.000 2.334 377 L HA 0.523 4.870 4.340 0.011 0.000 0.275 377 L C -0.025 176.852 176.870 0.012 0.000 1.036 377 L CA -0.848 54.001 54.840 0.015 0.000 0.807 377 L CB 0.767 42.832 42.059 0.010 0.000 1.231 377 L HN 0.659 nan 8.230 nan 0.000 0.438 378 D N 1.425 121.835 120.400 0.016 0.000 2.835 378 D HA -0.204 4.443 4.640 0.011 0.000 0.230 378 D C 1.019 177.331 176.300 0.021 0.000 1.130 378 D CA 0.780 54.789 54.000 0.015 0.000 0.738 378 D CB -0.816 39.988 40.800 0.007 0.000 1.090 378 D HN 0.636 nan 8.370 nan 0.000 0.433 379 M N -0.301 119.315 119.600 0.028 0.000 2.279 379 M HA -0.146 4.341 4.480 0.011 0.000 0.264 379 M C 1.935 178.261 176.300 0.042 0.000 1.062 379 M CA 1.256 56.577 55.300 0.035 0.000 1.099 379 M CB -0.076 32.549 32.600 0.042 0.000 1.394 379 M HN 0.013 nan 8.290 nan 0.000 0.426 380 E N 0.668 120.891 120.200 0.038 0.000 2.153 380 E HA -0.185 4.172 4.350 0.011 0.000 0.194 380 E C 1.227 177.849 176.600 0.037 0.000 0.988 380 E CA 1.130 57.553 56.400 0.038 0.000 0.811 380 E CB -0.474 29.243 29.700 0.028 0.000 0.746 380 E HN 0.556 nan 8.360 nan 0.000 0.466 381 D N 0.093 120.512 120.400 0.030 0.000 2.312 381 D HA -0.067 4.580 4.640 0.011 0.000 0.211 381 D C 1.699 178.025 176.300 0.042 0.000 0.964 381 D CA 0.388 54.404 54.000 0.026 0.000 0.877 381 D CB -0.356 40.452 40.800 0.013 0.000 0.924 381 D HN 0.189 nan 8.370 nan 0.000 0.515 382 c N 0.792 119.425 118.600 0.055 0.000 2.446 382 c HA 0.161 4.737 4.570 0.011 0.000 0.279 382 c C 1.697 175.857 174.090 0.116 0.000 1.366 382 c CA -0.147 56.229 56.329 0.078 0.000 1.763 382 c CB -1.057 41.506 42.510 0.088 0.000 1.929 382 c HN 0.251 nan 8.230 nan 0.000 0.509 383 G N -0.568 108.297 108.800 0.109 0.000 2.365 383 G HA2 0.326 4.293 3.960 0.011 0.000 0.249 383 G HA3 0.326 4.293 3.960 0.011 0.000 0.249 383 G C -0.799 174.204 174.900 0.171 0.000 1.288 383 G CA 0.127 45.311 45.100 0.140 0.000 0.887 383 G HN 0.478 nan 8.290 nan 0.000 0.524 384 Y N 2.982 123.344 120.300 0.103 0.000 2.352 384 Y HA 0.414 4.970 4.550 0.010 0.000 0.326 384 Y C 0.354 176.317 175.900 0.106 0.000 1.166 384 Y CA -0.921 57.249 58.100 0.116 0.000 1.182 384 Y CB 1.070 39.643 38.460 0.189 0.000 1.216 384 Y HN 0.516 nan 8.280 nan 0.000 0.474 447 F N -1.388 118.603 119.950 0.069 0.000 2.619 447 F HA -0.261 4.273 4.527 0.012 0.000 0.425 447 F C 0.807 176.647 175.800 0.065 0.000 0.575 447 F CA 0.469 58.518 58.000 0.081 0.000 1.289 447 F CB -1.792 37.270 39.000 0.103 0.000 1.859 447 F HN 0.385 nan 8.300 nan 0.000 0.280 448 V N 0.000 120.013 119.914 0.165 0.000 2.409 448 V HA 0.000 4.127 4.120 0.011 0.000 0.244 448 V CA 0.000 62.364 62.300 0.107 0.000 1.235 448 V CB 0.000 31.856 31.823 0.055 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556