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 1v3t_1_B DATA FIRST_RESID -1 DATA SEQUENCE FXMVKAKSWT LKKHFQGKPT QSDFELKTVE LPPLKNGEVL LEALFLSVDP DATA SEQUENCE YMRIASKRLK EGAVMMGQQV ARVVESKNSA FPAGSIVLAQ SGWTTHFISD DATA SEQUENCE GKGLEKLLTE WPDKLPLSLA LGTIGMPGLT AYFGLLEVcG VKGGETVLVS DATA SEQUENCE AAAGAVGSVV GQIAKLKGCK VVGAAGSDEK IAYLKQIGFD AAFNYKTVNS DATA SEQUENCE LEEALKKASP DGYDcYFDNV GGEFLNTVLS QMKDFGKIAI CGAISVYNRM DATA SEQUENCE DQLPPGPSPE SIIYKQLRIE GFIVYRWQGD VREKALRDLM KWVLEGKIQY DATA SEQUENCE HEHVTKGFEN MPAAFIEMLN GANLGKAVVT A 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.769 175.800 -0.051 0.000 0.967 -1 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 -1 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 2 V N 2.003 121.868 119.914 -0.083 0.000 2.398 2 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 2 V C -0.382 175.588 176.094 -0.206 0.000 1.026 2 V CA -0.680 61.505 62.300 -0.191 0.000 0.868 2 V CB 1.748 33.411 31.823 -0.266 0.000 0.982 2 V HN 0.642 nan 8.190 nan 0.000 0.443 3 K N 3.767 124.030 120.400 -0.230 0.000 2.316 3 K HA 0.705 5.025 4.320 -0.000 0.000 0.267 3 K C -0.191 176.290 176.600 -0.198 0.000 1.025 3 K CA -0.241 55.947 56.287 -0.165 0.000 0.896 3 K CB 1.825 34.263 32.500 -0.104 0.000 1.124 3 K HN 0.811 nan 8.250 nan 0.000 0.451 4 A N 3.820 126.560 122.820 -0.133 0.000 2.310 4 A HA 0.346 4.666 4.320 -0.000 0.000 0.299 4 A C -0.457 177.100 177.584 -0.046 0.000 1.147 4 A CA -0.502 51.511 52.037 -0.040 0.000 0.818 4 A CB 0.498 19.522 19.000 0.041 0.000 1.096 4 A HN 0.628 nan 8.150 nan 0.000 0.495 5 K N 1.304 121.646 120.400 -0.096 0.000 2.221 5 K HA 0.624 4.944 4.320 -0.000 0.000 0.258 5 K C -0.959 175.619 176.600 -0.037 0.000 0.944 5 K CA -0.326 55.901 56.287 -0.100 0.000 0.823 5 K CB 1.912 34.342 32.500 -0.116 0.000 1.113 5 K HN 0.643 nan 8.250 nan 0.000 0.431 6 S N 1.201 116.946 115.700 0.075 0.000 2.536 6 S HA 0.360 4.830 4.470 -0.000 0.000 0.287 6 S C -1.394 173.297 174.600 0.151 0.000 1.101 6 S CA -0.876 57.465 58.200 0.235 0.000 0.950 6 S CB 0.900 64.199 63.200 0.165 0.000 1.056 6 S HN 0.459 nan 8.310 nan 0.000 0.481 7 W N 2.670 124.204 121.300 0.390 0.000 2.332 7 W HA 0.440 5.100 4.660 0.000 0.000 0.306 7 W C 0.725 177.306 176.519 0.103 0.000 1.149 7 W CA -0.358 57.130 57.345 0.238 0.000 1.271 7 W CB 1.186 30.828 29.460 0.304 0.000 1.243 7 W HN 0.663 nan 8.180 nan 0.000 0.459 8 T N 1.209 115.967 114.554 0.340 0.000 2.918 8 T HA 0.499 4.849 4.350 -0.000 0.000 0.286 8 T C -0.936 173.806 174.700 0.069 0.000 1.026 8 T CA -1.077 61.096 62.100 0.121 0.000 1.031 8 T CB 1.584 70.485 68.868 0.055 0.000 1.046 8 T HN 0.230 nan 8.240 nan 0.000 0.479 9 L N 2.772 123.913 121.223 -0.137 0.000 2.407 9 L HA 0.378 4.718 4.340 -0.000 0.000 0.282 9 L C 1.436 178.129 176.870 -0.295 0.000 1.110 9 L CA 0.046 54.683 54.840 -0.339 0.000 0.863 9 L CB 0.185 41.944 42.059 -0.500 0.000 1.207 9 L HN 0.669 nan 8.230 nan 0.000 0.454 10 K N 3.357 123.614 120.400 -0.239 0.000 2.062 10 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 10 K C 0.188 176.641 176.600 -0.245 0.000 1.051 10 K CA 0.990 57.179 56.287 -0.163 0.000 0.941 10 K CB 0.114 32.575 32.500 -0.066 0.000 0.719 10 K HN 0.671 nan 8.250 nan 0.000 0.440 11 K N 0.082 120.267 120.400 -0.358 0.000 2.557 11 K HA 0.129 4.449 4.320 -0.000 0.000 0.257 11 K C -1.350 174.949 176.600 -0.503 0.000 0.933 11 K CA -0.594 55.480 56.287 -0.355 0.000 0.820 11 K CB 0.935 33.325 32.500 -0.183 0.000 1.330 11 K HN -0.006 nan 8.250 nan 0.000 0.432 12 H N 3.210 122.062 119.070 -0.364 0.000 3.094 12 H HA -0.027 4.529 4.556 -0.000 0.000 0.320 12 H C -0.071 175.064 175.328 -0.323 0.000 1.000 12 H CA 0.809 56.596 56.048 -0.436 0.000 1.413 12 H CB -0.035 29.589 29.762 -0.231 0.000 1.405 12 H HN 0.281 nan 8.280 nan 0.000 0.586 13 F N 1.882 121.853 119.950 0.036 0.000 2.607 13 F HA -0.018 4.509 4.527 -0.000 0.000 0.374 13 F C 1.264 177.081 175.800 0.028 0.000 1.104 13 F CA 0.294 58.298 58.000 0.008 0.000 1.296 13 F CB 0.301 39.320 39.000 0.032 0.000 1.085 13 F HN 0.300 nan 8.300 nan 0.000 0.584 14 Q N 2.856 122.780 119.800 0.207 0.000 2.456 14 Q HA 0.426 4.766 4.340 -0.000 0.000 0.252 14 Q C 0.794 176.858 176.000 0.107 0.000 1.042 14 Q CA 0.220 56.096 55.803 0.121 0.000 0.766 14 Q CB 1.334 30.119 28.738 0.078 0.000 1.196 14 Q HN 0.963 nan 8.270 nan 0.000 0.504 15 G N 3.500 112.360 108.800 0.101 0.000 2.523 15 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.271 15 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.271 15 G C -0.363 174.567 174.900 0.049 0.000 1.146 15 G CA -0.419 44.721 45.100 0.067 0.000 0.961 15 G HN 0.493 nan 8.290 nan 0.000 0.549 16 K N 2.950 123.359 120.400 0.014 0.000 2.368 16 K HA 0.376 4.696 4.320 -0.000 0.000 0.282 16 K C -2.013 174.565 176.600 -0.037 0.000 1.035 16 K CA -0.838 55.423 56.287 -0.042 0.000 0.973 16 K CB 1.090 33.565 32.500 -0.042 0.000 0.957 16 K HN 0.345 nan 8.250 nan 0.000 0.474 17 P HA 0.013 nan 4.420 nan 0.000 0.274 17 P C -0.514 176.815 177.300 0.047 0.000 1.231 17 P CA -0.236 62.798 63.100 -0.109 0.000 0.790 17 P CB 0.996 32.297 31.700 -0.665 0.000 0.951 18 T N -2.092 112.567 114.554 0.176 0.000 2.888 18 T HA 0.225 4.575 4.350 -0.000 0.000 0.288 18 T C 1.068 175.945 174.700 0.295 0.000 1.063 18 T CA -0.444 61.756 62.100 0.168 0.000 1.010 18 T CB 1.493 70.427 68.868 0.110 0.000 1.214 18 T HN 0.190 nan 8.240 nan 0.000 0.533 19 Q N 1.028 120.960 119.800 0.219 0.000 2.124 19 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 19 Q C 2.265 178.435 176.000 0.284 0.000 0.977 19 Q CA 2.517 58.469 55.803 0.249 0.000 0.850 19 Q CB -0.852 27.958 28.738 0.119 0.000 0.901 19 Q HN 0.856 nan 8.270 nan 0.000 0.429 20 S N -0.494 115.317 115.700 0.185 0.000 2.469 20 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 20 S C 1.030 175.689 174.600 0.099 0.000 0.998 20 S CA 1.106 59.389 58.200 0.138 0.000 0.957 20 S CB -0.215 63.038 63.200 0.089 0.000 0.764 20 S HN 0.366 nan 8.310 nan 0.000 0.514 21 D N 0.536 120.976 120.400 0.067 0.000 2.363 21 D HA 0.197 4.837 4.640 -0.000 0.000 0.220 21 D C -0.428 175.645 176.300 -0.378 0.000 0.994 21 D CA 0.453 54.347 54.000 -0.177 0.000 0.890 21 D CB -0.080 40.607 40.800 -0.188 0.000 0.906 21 D HN 0.435 nan 8.370 nan 0.000 0.530 22 F N 0.387 120.412 119.950 0.125 0.000 2.522 22 F HA 0.378 4.905 4.527 -0.000 0.000 0.324 22 F C 0.426 176.422 175.800 0.327 0.000 1.077 22 F CA -1.030 57.075 58.000 0.175 0.000 0.944 22 F CB 2.101 41.132 39.000 0.053 0.000 1.175 22 F HN -0.386 nan 8.300 nan 0.000 0.468 23 E N 2.460 123.009 120.200 0.581 0.000 2.263 23 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 23 E C -1.900 174.846 176.600 0.244 0.000 0.884 23 E CA -1.017 55.622 56.400 0.398 0.000 0.766 23 E CB 2.163 31.965 29.700 0.171 0.000 1.196 23 E HN 0.612 nan 8.360 nan 0.000 0.416 24 L N 4.282 125.450 121.223 -0.091 0.000 2.331 24 L HA 0.399 4.739 4.340 -0.000 0.000 0.278 24 L C -1.062 175.693 176.870 -0.192 0.000 1.106 24 L CA 0.291 54.827 54.840 -0.507 0.000 0.824 24 L CB 0.431 42.030 42.059 -0.767 0.000 1.142 24 L HN 0.434 nan 8.230 nan 0.000 0.443 25 K N 3.644 123.955 120.400 -0.149 0.000 2.427 25 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 25 K C -1.120 175.445 176.600 -0.059 0.000 0.931 25 K CA -0.732 55.515 56.287 -0.066 0.000 0.793 25 K CB 2.011 34.498 32.500 -0.022 0.000 1.211 25 K HN 0.500 nan 8.250 nan 0.000 0.426 26 T N 1.373 115.898 114.554 -0.048 0.000 2.792 26 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 26 T C -1.165 173.515 174.700 -0.033 0.000 0.990 26 T CA -0.673 61.400 62.100 -0.044 0.000 0.960 26 T CB 1.560 70.399 68.868 -0.048 0.000 0.939 26 T HN 0.345 nan 8.240 nan 0.000 0.439 27 V N 2.976 122.871 119.914 -0.032 0.000 2.808 27 V HA 0.490 4.610 4.120 -0.000 0.000 0.308 27 V C -0.645 175.425 176.094 -0.041 0.000 1.099 27 V CA -0.944 61.338 62.300 -0.029 0.000 0.920 27 V CB 1.946 33.760 31.823 -0.016 0.000 1.014 27 V HN 0.960 nan 8.190 nan 0.000 0.425 28 E N 5.577 125.752 120.200 -0.043 0.000 2.299 28 E HA 0.317 4.667 4.350 -0.000 0.000 0.272 28 E C -0.689 175.881 176.600 -0.050 0.000 1.043 28 E CA -0.370 55.998 56.400 -0.053 0.000 0.895 28 E CB 0.751 30.424 29.700 -0.045 0.000 1.011 28 E HN 0.693 nan 8.360 nan 0.000 0.432 29 L N 6.892 128.078 121.223 -0.062 0.000 2.439 29 L HA 0.280 4.620 4.340 -0.000 0.000 0.269 29 L C -1.515 175.322 176.870 -0.054 0.000 1.179 29 L CA -1.625 53.181 54.840 -0.056 0.000 0.828 29 L CB 0.286 42.308 42.059 -0.063 0.000 1.106 29 L HN 0.569 nan 8.230 nan 0.000 0.467 30 P HA 0.336 nan 4.420 nan 0.000 0.276 30 P C -2.623 174.648 177.300 -0.049 0.000 1.261 30 P CA -1.411 61.661 63.100 -0.047 0.000 0.800 30 P CB -0.176 31.496 31.700 -0.046 0.000 1.066 31 P HA 0.183 nan 4.420 nan 0.000 0.269 31 P C -0.118 177.157 177.300 -0.042 0.000 1.215 31 P CA -0.057 63.020 63.100 -0.039 0.000 0.780 31 P CB 0.282 31.962 31.700 -0.034 0.000 0.898 32 L N 1.923 123.123 121.223 -0.039 0.000 2.461 32 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 32 L C 0.997 177.847 176.870 -0.034 0.000 1.197 32 L CA 0.193 55.008 54.840 -0.042 0.000 0.836 32 L CB 0.073 42.112 42.059 -0.033 0.000 1.105 32 L HN 0.316 nan 8.230 nan 0.000 0.477 33 K N 1.568 121.946 120.400 -0.036 0.000 2.185 33 K HA 0.321 4.641 4.320 -0.000 0.000 0.240 33 K C -0.590 175.999 176.600 -0.018 0.000 0.983 33 K CA -1.120 55.151 56.287 -0.027 0.000 0.873 33 K CB 0.853 33.335 32.500 -0.030 0.000 1.118 33 K HN 0.433 nan 8.250 nan 0.000 0.441 34 N N 0.708 119.402 118.700 -0.010 0.000 2.356 34 N HA -0.038 4.702 4.740 -0.000 0.000 0.252 34 N C 0.995 176.507 175.510 0.003 0.000 1.241 34 N CA 1.444 54.494 53.050 -0.001 0.000 0.861 34 N CB 0.516 39.003 38.487 0.000 0.000 1.075 34 N HN 0.914 nan 8.380 nan 0.000 0.461 35 G N 0.875 109.684 108.800 0.015 0.000 2.176 35 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 35 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 35 G C -0.030 174.885 174.900 0.025 0.000 0.979 35 G CA 0.138 45.256 45.100 0.030 0.000 0.641 35 G HN 0.611 nan 8.290 nan 0.000 0.530 36 E N -0.675 119.525 120.200 0.001 0.000 2.232 36 E HA 0.687 5.037 4.350 -0.000 0.000 0.265 36 E C 0.129 176.717 176.600 -0.020 0.000 1.001 36 E CA -0.415 55.968 56.400 -0.029 0.000 0.870 36 E CB 2.529 32.192 29.700 -0.063 0.000 1.175 36 E HN 0.796 nan 8.360 nan 0.000 0.407 37 V N -1.121 118.760 119.914 -0.055 0.000 3.007 37 V HA 0.520 4.640 4.120 -0.000 0.000 0.311 37 V C -1.019 175.034 176.094 -0.067 0.000 1.120 37 V CA -1.073 61.204 62.300 -0.038 0.000 0.980 37 V CB 1.818 33.620 31.823 -0.034 0.000 1.033 37 V HN 0.535 nan 8.190 nan 0.000 0.429 38 L N 3.984 125.189 121.223 -0.030 0.000 2.287 38 L HA 0.612 4.952 4.340 -0.000 0.000 0.287 38 L C -1.019 175.860 176.870 0.016 0.000 1.022 38 L CA -0.514 54.317 54.840 -0.016 0.000 0.814 38 L CB 1.312 43.374 42.059 0.006 0.000 1.217 38 L HN 0.732 nan 8.230 nan 0.000 0.420 39 L N 4.261 125.505 121.223 0.034 0.000 2.334 39 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 39 L C -0.245 176.617 176.870 -0.013 0.000 1.036 39 L CA -0.497 54.361 54.840 0.029 0.000 0.807 39 L CB 1.958 44.062 42.059 0.074 0.000 1.231 39 L HN 0.578 nan 8.230 nan 0.000 0.438 40 E N 1.859 121.999 120.200 -0.101 0.000 2.220 40 E HA 0.496 4.846 4.350 -0.000 0.000 0.256 40 E C -0.740 175.700 176.600 -0.267 0.000 0.881 40 E CA -0.712 55.508 56.400 -0.300 0.000 0.766 40 E CB 1.676 31.259 29.700 -0.194 0.000 1.187 40 E HN 0.690 nan 8.360 nan 0.000 0.419 41 A N 4.662 127.290 122.820 -0.320 0.000 2.540 41 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 41 A C 0.416 177.837 177.584 -0.271 0.000 1.061 41 A CA 0.319 52.218 52.037 -0.229 0.000 0.758 41 A CB 0.246 19.125 19.000 -0.201 0.000 0.991 41 A HN 0.882 nan 8.150 nan 0.000 0.502 42 L N 0.497 121.552 121.223 -0.280 0.000 2.519 42 L HA 0.341 4.681 4.340 -0.000 0.000 0.194 42 L C -0.546 175.785 176.870 -0.898 0.000 1.072 42 L CA 0.381 54.880 54.840 -0.568 0.000 0.845 42 L CB 0.134 41.913 42.059 -0.466 0.000 1.138 42 L HN 0.666 nan 8.230 nan 0.000 0.487 43 F N 0.628 120.541 119.950 -0.061 0.000 2.557 43 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 43 F C -0.814 174.953 175.800 -0.055 0.000 1.141 43 F CA -0.653 57.314 58.000 -0.054 0.000 0.922 43 F CB 1.553 40.518 39.000 -0.058 0.000 1.194 43 F HN -0.279 nan 8.300 nan 0.000 0.443 44 L N 2.208 123.478 121.223 0.078 0.000 2.329 44 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 44 L C 0.195 177.029 176.870 -0.060 0.000 1.014 44 L CA -0.402 54.433 54.840 -0.009 0.000 0.814 44 L CB 1.921 43.948 42.059 -0.053 0.000 1.257 44 L HN 0.616 nan 8.230 nan 0.000 0.424 45 S N 1.838 117.503 115.700 -0.059 0.000 2.578 45 S HA 0.795 5.265 4.470 -0.000 0.000 0.283 45 S C -0.616 173.891 174.600 -0.155 0.000 1.195 45 S CA -0.645 57.525 58.200 -0.051 0.000 1.050 45 S CB 1.157 64.385 63.200 0.046 0.000 1.012 45 S HN 0.491 nan 8.310 nan 0.000 0.511 46 V N 1.644 121.491 119.914 -0.113 0.000 2.487 46 V HA 0.771 4.891 4.120 -0.000 0.000 0.298 46 V C -1.256 174.886 176.094 0.079 0.000 1.028 46 V CA -0.793 61.449 62.300 -0.098 0.000 0.860 46 V CB 1.235 33.002 31.823 -0.094 0.000 0.991 46 V HN 0.839 nan 8.190 nan 0.000 0.427 47 D N 4.477 124.927 120.400 0.083 0.000 2.547 47 D HA 0.561 5.201 4.640 -0.000 0.000 0.231 47 D C -2.295 174.116 176.300 0.186 0.000 1.099 47 D CA -1.412 52.667 54.000 0.133 0.000 0.901 47 D CB 2.772 43.680 40.800 0.181 0.000 1.478 47 D HN 0.248 nan 8.370 nan 0.000 0.471 48 P HA -0.171 nan 4.420 nan 0.000 0.216 48 P C 1.059 178.544 177.300 0.308 0.000 1.150 48 P CA 1.000 64.311 63.100 0.352 0.000 0.837 48 P CB -0.079 31.854 31.700 0.389 0.000 0.786 49 Y N -1.379 119.057 120.300 0.227 0.000 2.315 49 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 49 Y C 1.911 177.862 175.900 0.085 0.000 1.154 49 Y CA 0.938 59.083 58.100 0.075 0.000 1.229 49 Y CB -1.736 36.783 38.460 0.099 0.000 0.980 49 Y HN -0.130 nan 8.280 nan 0.000 0.540 50 M N 0.152 119.497 119.600 -0.426 0.000 2.279 50 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 50 M C 2.196 178.573 176.300 0.128 0.000 1.062 50 M CA 1.736 56.870 55.300 -0.278 0.000 1.099 50 M CB -0.231 32.095 32.600 -0.457 0.000 1.394 50 M HN 0.203 nan 8.290 nan 0.000 0.426 51 R N 0.995 121.674 120.500 0.298 0.000 2.115 51 R HA -0.046 4.294 4.340 -0.000 0.000 0.230 51 R C 1.520 177.933 176.300 0.188 0.000 1.111 51 R CA 1.462 57.764 56.100 0.336 0.000 0.976 51 R CB -0.271 30.172 30.300 0.238 0.000 0.870 51 R HN 0.253 nan 8.270 nan 0.000 0.445 52 I N -0.249 120.326 120.570 0.008 0.000 2.512 52 I HA 0.145 4.315 4.170 -0.000 0.000 0.247 52 I C 2.069 178.210 176.117 0.039 0.000 1.094 52 I CA 1.158 62.431 61.300 -0.045 0.000 1.427 52 I CB -1.512 36.350 38.000 -0.230 0.000 1.149 52 I HN 0.194 nan 8.210 nan 0.000 0.438 53 A N 1.265 124.136 122.820 0.085 0.000 2.076 53 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 53 A C 2.436 180.062 177.584 0.070 0.000 1.160 53 A CA 1.979 54.078 52.037 0.103 0.000 0.653 53 A CB -0.790 18.341 19.000 0.218 0.000 0.801 53 A HN 0.573 nan 8.150 nan 0.000 0.455 54 S N 0.160 115.915 115.700 0.092 0.000 2.419 54 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 54 S C 1.681 176.325 174.600 0.074 0.000 1.016 54 S CA 1.374 59.611 58.200 0.061 0.000 0.974 54 S CB -0.366 62.929 63.200 0.158 0.000 0.786 54 S HN 0.656 nan 8.310 nan 0.000 0.492 55 K N 0.910 121.336 120.400 0.042 0.000 2.147 55 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 55 K C 2.238 178.779 176.600 -0.098 0.000 1.049 55 K CA 0.991 57.216 56.287 -0.103 0.000 0.936 55 K CB -0.109 32.331 32.500 -0.099 0.000 0.722 55 K HN 0.271 nan 8.250 nan 0.000 0.446 56 R N 0.731 121.225 120.500 -0.010 0.000 2.240 56 R HA 0.102 4.442 4.340 -0.000 0.000 0.203 56 R C 0.766 177.088 176.300 0.035 0.000 1.011 56 R CA 0.314 56.413 56.100 -0.002 0.000 1.007 56 R CB -0.391 29.908 30.300 -0.001 0.000 0.911 56 R HN 0.194 nan 8.270 nan 0.000 0.468 57 L N 1.941 123.208 121.223 0.074 0.000 2.426 57 L HA 0.114 4.454 4.340 -0.000 0.000 0.271 57 L C 0.744 177.649 176.870 0.059 0.000 1.169 57 L CA -0.099 54.761 54.840 0.033 0.000 0.836 57 L CB 0.383 42.410 42.059 -0.052 0.000 1.112 57 L HN -0.130 nan 8.230 nan 0.000 0.465 58 K N 3.614 124.007 120.400 -0.013 0.000 2.285 58 K HA 0.151 4.471 4.320 -0.000 0.000 0.286 58 K C -0.260 176.266 176.600 -0.124 0.000 1.072 58 K CA -0.502 55.770 56.287 -0.026 0.000 0.913 58 K CB 0.538 33.025 32.500 -0.020 0.000 1.067 58 K HN 0.452 nan 8.250 nan 0.000 0.479 59 E N 2.245 122.311 120.200 -0.224 0.000 2.760 59 E HA -0.161 4.189 4.350 -0.000 0.000 0.268 59 E C 0.820 177.314 176.600 -0.177 0.000 0.935 59 E CA 1.466 57.681 56.400 -0.309 0.000 0.960 59 E CB 0.181 29.694 29.700 -0.312 0.000 0.931 59 E HN 1.002 nan 8.360 nan 0.000 0.483 60 G N 1.578 110.277 108.800 -0.169 0.000 2.254 60 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.225 60 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.225 60 G C 0.382 175.239 174.900 -0.072 0.000 1.003 60 G CA -0.114 44.929 45.100 -0.095 0.000 0.622 60 G HN 0.859 nan 8.290 nan 0.000 0.507 61 A N 0.340 123.104 122.820 -0.092 0.000 2.366 61 A HA 0.675 4.995 4.320 -0.000 0.000 0.249 61 A C 0.872 178.415 177.584 -0.068 0.000 1.084 61 A CA 0.463 52.461 52.037 -0.065 0.000 0.794 61 A CB 0.668 19.627 19.000 -0.069 0.000 1.034 61 A HN 1.224 nan 8.150 nan 0.000 0.491 62 V N 3.575 123.469 119.914 -0.032 0.000 2.715 62 V HA 0.061 4.181 4.120 -0.000 0.000 0.299 62 V C 0.800 176.813 176.094 -0.134 0.000 1.054 62 V CA -0.373 61.914 62.300 -0.022 0.000 1.077 62 V CB 0.631 32.483 31.823 0.048 0.000 0.972 62 V HN 0.841 nan 8.190 nan 0.000 0.484 63 M N 5.865 125.285 119.600 -0.299 0.000 2.249 63 M HA 0.193 4.672 4.480 -0.000 0.000 0.340 63 M C 0.110 176.145 176.300 -0.442 0.000 1.166 63 M CA 0.163 55.065 55.300 -0.665 0.000 1.115 63 M CB 0.830 32.389 32.600 -1.735 0.000 1.606 63 M HN 0.758 nan 8.290 nan 0.000 0.448 64 M N 1.530 120.976 119.600 -0.257 0.000 2.291 64 M HA 0.803 5.283 4.480 -0.000 0.000 0.324 64 M C -0.050 176.381 176.300 0.217 0.000 1.148 64 M CA -0.274 55.032 55.300 0.010 0.000 1.104 64 M CB 0.584 33.223 32.600 0.066 0.000 1.483 64 M HN 0.690 nan 8.290 nan 0.000 0.467 65 G N 1.052 110.017 108.800 0.275 0.000 2.340 65 G HA2 0.215 4.175 3.960 -0.000 0.000 0.300 65 G HA3 0.215 4.175 3.960 -0.000 0.000 0.300 65 G C -2.335 172.688 174.900 0.205 0.000 1.488 65 G CA -0.851 44.444 45.100 0.326 0.000 0.878 65 G HN 1.055 nan 8.290 nan 0.000 0.618 66 Q N -0.546 119.364 119.800 0.185 0.000 2.226 66 Q HA 0.708 5.048 4.340 -0.000 0.000 0.256 66 Q C -0.256 175.784 176.000 0.067 0.000 0.962 66 Q CA -0.644 55.225 55.803 0.110 0.000 0.887 66 Q CB 1.423 30.241 28.738 0.133 0.000 1.282 66 Q HN 0.755 nan 8.270 nan 0.000 0.449 67 Q N -0.103 119.718 119.800 0.035 0.000 2.435 67 Q HA 0.562 4.902 4.340 -0.000 0.000 0.282 67 Q C -1.640 174.373 176.000 0.022 0.000 1.020 67 Q CA -0.982 54.838 55.803 0.029 0.000 0.820 67 Q CB 1.652 30.394 28.738 0.008 0.000 1.436 67 Q HN 0.374 nan 8.270 nan 0.000 0.395 68 V N 1.261 121.206 119.914 0.051 0.000 2.406 68 V HA 0.776 4.896 4.120 -0.000 0.000 0.272 68 V C -0.316 175.785 176.094 0.012 0.000 1.043 68 V CA 0.113 62.438 62.300 0.041 0.000 0.915 68 V CB 0.586 32.483 31.823 0.123 0.000 0.988 68 V HN 0.853 nan 8.190 nan 0.000 0.466 69 A N 5.661 128.468 122.820 -0.021 0.000 2.479 69 A HA 0.913 5.233 4.320 -0.000 0.000 0.296 69 A C -0.538 177.024 177.584 -0.038 0.000 1.121 69 A CA -0.927 51.081 52.037 -0.048 0.000 0.743 69 A CB 1.718 20.692 19.000 -0.043 0.000 1.323 69 A HN 0.763 nan 8.150 nan 0.000 0.415 70 R N 0.589 121.060 120.500 -0.049 0.000 2.664 70 R HA 0.623 4.963 4.340 -0.000 0.000 0.286 70 R C -1.547 174.746 176.300 -0.011 0.000 0.967 70 R CA -0.487 55.599 56.100 -0.025 0.000 0.933 70 R CB 1.605 31.885 30.300 -0.034 0.000 1.146 70 R HN 0.485 nan 8.270 nan 0.000 0.468 71 V N 5.514 125.437 119.914 0.016 0.000 2.427 71 V HA 0.053 4.173 4.120 -0.000 0.000 0.268 71 V C 1.092 177.202 176.094 0.027 0.000 1.046 71 V CA -0.171 62.145 62.300 0.028 0.000 0.970 71 V CB 1.139 33.001 31.823 0.064 0.000 1.001 71 V HN 0.732 nan 8.190 nan 0.000 0.476 72 V N 3.585 123.514 119.914 0.026 0.000 2.374 72 V HA 0.113 4.233 4.120 -0.000 0.000 0.241 72 V C 0.797 176.909 176.094 0.030 0.000 1.034 72 V CA 0.936 63.254 62.300 0.030 0.000 1.037 72 V CB -0.221 31.631 31.823 0.049 0.000 0.682 72 V HN 0.856 nan 8.190 nan 0.000 0.463 73 E N -0.335 119.882 120.200 0.028 0.000 2.256 73 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 73 E C -0.967 175.648 176.600 0.025 0.000 0.892 73 E CA -0.144 56.270 56.400 0.024 0.000 0.775 73 E CB 2.301 32.010 29.700 0.015 0.000 1.207 73 E HN 0.241 nan 8.360 nan 0.000 0.420 74 S N 1.456 117.174 115.700 0.030 0.000 2.546 74 S HA 0.377 4.847 4.470 -0.000 0.000 0.272 74 S C -0.823 173.799 174.600 0.035 0.000 1.140 74 S CA -0.659 57.566 58.200 0.042 0.000 0.920 74 S CB 0.845 64.087 63.200 0.071 0.000 1.083 74 S HN 0.496 nan 8.310 nan 0.000 0.476 75 K N 2.447 122.869 120.400 0.037 0.000 2.706 75 K HA 0.265 4.585 4.320 -0.000 0.000 0.203 75 K C -0.643 175.984 176.600 0.044 0.000 1.102 75 K CA -0.282 56.023 56.287 0.029 0.000 1.058 75 K CB 0.445 32.952 32.500 0.012 0.000 0.779 75 K HN 0.490 nan 8.250 nan 0.000 0.483 76 N N 0.181 118.926 118.700 0.075 0.000 2.430 76 N HA 0.152 4.892 4.740 -0.000 0.000 0.290 76 N C 0.050 175.614 175.510 0.090 0.000 1.063 76 N CA -0.101 53.011 53.050 0.104 0.000 0.883 76 N CB 1.997 40.599 38.487 0.191 0.000 1.465 76 N HN -0.215 nan 8.380 nan 0.000 0.493 77 S N 1.838 117.561 115.700 0.039 0.000 2.423 77 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 77 S C 1.665 176.226 174.600 -0.064 0.000 1.014 77 S CA 1.218 59.416 58.200 -0.003 0.000 0.965 77 S CB 0.040 63.232 63.200 -0.013 0.000 0.785 77 S HN 0.724 nan 8.310 nan 0.000 0.495 78 A N -0.007 122.741 122.820 -0.121 0.000 2.119 78 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 78 A C 0.307 177.455 177.584 -0.727 0.000 1.153 78 A CA 0.647 52.428 52.037 -0.426 0.000 0.692 78 A CB -0.158 18.525 19.000 -0.528 0.000 0.799 78 A HN 0.426 nan 8.150 nan 0.000 0.458 79 F N 0.614 120.570 119.950 0.011 0.000 2.769 79 F HA 0.308 4.835 4.527 -0.000 0.000 0.358 79 F C -2.507 173.298 175.800 0.008 0.000 1.285 79 F CA -2.770 55.236 58.000 0.011 0.000 1.199 79 F CB 1.257 40.266 39.000 0.015 0.000 1.558 79 F HN -0.019 nan 8.300 nan 0.000 0.583 80 P HA 0.186 nan 4.420 nan 0.000 0.272 80 P C -0.148 177.201 177.300 0.082 0.000 1.240 80 P CA -0.226 62.919 63.100 0.075 0.000 0.791 80 P CB 1.074 32.795 31.700 0.035 0.000 0.978 81 A N 0.823 123.679 122.820 0.059 0.000 2.540 81 A HA 0.409 4.729 4.320 -0.000 0.000 0.239 81 A C 1.438 179.047 177.584 0.042 0.000 1.061 81 A CA 0.928 52.994 52.037 0.048 0.000 0.758 81 A CB -1.476 17.545 19.000 0.035 0.000 0.991 81 A HN 0.888 nan 8.150 nan 0.000 0.502 82 G N 1.350 110.173 108.800 0.039 0.000 2.238 82 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 82 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 82 G C 0.542 175.464 174.900 0.037 0.000 0.996 82 G CA 0.225 45.343 45.100 0.031 0.000 0.632 82 G HN 1.198 nan 8.290 nan 0.000 0.503 83 S N 1.311 117.047 115.700 0.059 0.000 2.572 83 S HA 0.567 5.037 4.470 -0.000 0.000 0.279 83 S C 0.421 175.054 174.600 0.056 0.000 1.341 83 S CA 0.067 58.314 58.200 0.078 0.000 1.043 83 S CB 0.962 64.256 63.200 0.156 0.000 0.887 83 S HN 0.335 nan 8.310 nan 0.000 0.516 84 I N 2.810 123.403 120.570 0.039 0.000 2.404 84 I HA 0.559 4.729 4.170 -0.000 0.000 0.293 84 I C 0.053 176.178 176.117 0.013 0.000 0.992 84 I CA -0.370 60.929 61.300 -0.001 0.000 1.149 84 I CB 1.192 39.160 38.000 -0.054 0.000 1.315 84 I HN 0.351 nan 8.210 nan 0.000 0.446 85 V N 7.266 127.180 119.914 -0.001 0.000 3.159 85 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 85 V C -1.150 174.933 176.094 -0.019 0.000 1.190 85 V CA -0.676 61.629 62.300 0.010 0.000 1.037 85 V CB 3.271 35.099 31.823 0.008 0.000 1.060 85 V HN 0.536 nan 8.190 nan 0.000 0.437 86 L N 3.880 125.100 121.223 -0.006 0.000 2.282 86 L HA 0.881 5.221 4.340 -0.000 0.000 0.288 86 L C -0.067 176.801 176.870 -0.003 0.000 1.033 86 L CA -0.233 54.606 54.840 -0.003 0.000 0.807 86 L CB 1.570 43.638 42.059 0.014 0.000 1.209 86 L HN 0.825 nan 8.230 nan 0.000 0.423 87 A N 2.784 125.596 122.820 -0.013 0.000 2.449 87 A HA 0.542 4.862 4.320 -0.000 0.000 0.302 87 A C -0.585 176.966 177.584 -0.055 0.000 1.048 87 A CA -0.603 51.413 52.037 -0.036 0.000 0.708 87 A CB 1.648 20.621 19.000 -0.045 0.000 1.274 87 A HN 0.580 nan 8.150 nan 0.000 0.410 88 Q N 1.600 121.361 119.800 -0.065 0.000 2.894 88 Q HA 0.070 4.410 4.340 -0.000 0.000 0.358 88 Q C 1.145 177.019 176.000 -0.210 0.000 1.155 88 Q CA 0.585 56.351 55.803 -0.062 0.000 0.960 88 Q CB 0.122 28.846 28.738 -0.023 0.000 1.428 88 Q HN 0.896 nan 8.270 nan 0.000 0.437 89 S N -1.717 113.762 115.700 -0.369 0.000 2.561 89 S HA 0.207 4.677 4.470 -0.000 0.000 0.225 89 S C 1.103 175.441 174.600 -0.436 0.000 0.977 89 S CA 0.272 57.960 58.200 -0.854 0.000 0.926 89 S CB 0.049 62.631 63.200 -1.031 0.000 0.769 89 S HN 0.581 nan 8.310 nan 0.000 0.533 90 G N 0.725 109.467 108.800 -0.097 0.000 2.681 90 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 90 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 90 G C -0.934 174.180 174.900 0.357 0.000 1.353 90 G CA -0.402 44.785 45.100 0.145 0.000 0.872 90 G HN 0.406 nan 8.290 nan 0.000 0.557 91 W N 2.004 123.366 121.300 0.104 0.000 2.081 91 W HA 0.578 5.238 4.660 -0.000 0.000 0.433 91 W C 0.612 177.396 176.519 0.441 0.000 0.876 91 W CA -0.038 57.474 57.345 0.278 0.000 1.631 91 W CB -0.726 28.890 29.460 0.260 0.000 1.757 91 W HN 0.646 nan 8.180 nan 0.000 0.298 92 T N -0.986 113.844 114.554 0.460 0.000 2.916 92 T HA 0.212 4.562 4.350 -0.000 0.000 0.305 92 T C 1.138 175.714 174.700 -0.207 0.000 1.119 92 T CA -0.553 61.632 62.100 0.143 0.000 1.008 92 T CB 2.106 71.050 68.868 0.127 0.000 1.129 92 T HN 0.182 nan 8.240 nan 0.000 0.480 93 T N -1.162 113.053 114.554 -0.564 0.000 2.978 93 T HA 0.078 4.427 4.350 -0.000 0.000 0.262 93 T C 0.283 174.633 174.700 -0.583 0.000 1.063 93 T CA 0.873 62.606 62.100 -0.612 0.000 1.140 93 T CB -0.296 68.228 68.868 -0.573 0.000 0.886 93 T HN 0.698 nan 8.240 nan 0.000 0.470 94 H N -0.600 118.398 119.070 -0.120 0.000 2.806 94 H HA 0.675 5.231 4.556 -0.000 0.000 0.367 94 H C -1.776 173.625 175.328 0.121 0.000 1.136 94 H CA -1.160 54.877 56.048 -0.017 0.000 1.178 94 H CB 1.824 31.555 29.762 -0.052 0.000 1.718 94 H HN 0.275 nan 8.280 nan 0.000 0.540 95 F N 2.181 122.149 119.950 0.030 0.000 2.596 95 F HA 0.526 5.053 4.527 -0.000 0.000 0.311 95 F C -1.664 174.133 175.800 -0.004 0.000 1.116 95 F CA -0.750 57.255 58.000 0.008 0.000 0.957 95 F CB 1.296 40.290 39.000 -0.009 0.000 1.250 95 F HN 0.427 nan 8.300 nan 0.000 0.444 96 I N 4.639 124.750 120.570 -0.764 0.000 2.312 96 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 96 I C -0.291 175.292 176.117 -0.890 0.000 1.008 96 I CA -0.349 60.595 61.300 -0.593 0.000 1.226 96 I CB 1.476 39.258 38.000 -0.364 0.000 1.371 96 I HN 0.520 nan 8.210 nan 0.000 0.468 97 S N 3.536 118.956 115.700 -0.467 0.000 2.568 97 S HA 0.309 4.779 4.470 -0.000 0.000 0.302 97 S C 0.224 174.733 174.600 -0.152 0.000 1.082 97 S CA -0.764 57.273 58.200 -0.272 0.000 1.009 97 S CB 1.391 64.560 63.200 -0.051 0.000 1.069 97 S HN 0.703 nan 8.310 nan 0.000 0.500 98 D N 1.283 121.633 120.400 -0.085 0.000 2.328 98 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 98 D C 1.311 177.612 176.300 0.002 0.000 1.072 98 D CA 0.626 54.605 54.000 -0.035 0.000 0.850 98 D CB -0.421 40.369 40.800 -0.016 0.000 0.922 98 D HN 0.996 nan 8.370 nan 0.000 0.516 99 G N 0.975 109.737 108.800 -0.062 0.000 2.205 99 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.261 99 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.261 99 G C 1.313 176.240 174.900 0.045 0.000 0.980 99 G CA 0.488 45.534 45.100 -0.090 0.000 0.632 99 G HN 0.313 nan 8.290 nan 0.000 0.533 100 K N 0.436 120.867 120.400 0.052 0.000 2.097 100 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 100 K C 2.489 179.128 176.600 0.066 0.000 1.049 100 K CA 1.691 58.021 56.287 0.073 0.000 0.933 100 K CB -0.676 31.856 32.500 0.054 0.000 0.717 100 K HN 0.582 nan 8.250 nan 0.000 0.442 101 G N 0.493 109.318 108.800 0.041 0.000 2.887 101 G HA2 0.122 4.082 3.960 -0.000 0.000 0.211 101 G HA3 0.122 4.082 3.960 -0.000 0.000 0.211 101 G C 0.541 175.458 174.900 0.028 0.000 1.152 101 G CA -0.368 44.756 45.100 0.040 0.000 0.769 101 G HN 0.058 nan 8.290 nan 0.000 0.541 102 L N 1.324 122.530 121.223 -0.027 0.000 2.499 102 L HA 0.222 4.562 4.340 -0.000 0.000 0.273 102 L C 0.261 177.182 176.870 0.085 0.000 1.195 102 L CA 0.207 55.001 54.840 -0.077 0.000 0.882 102 L CB 0.655 42.434 42.059 -0.467 0.000 1.133 102 L HN 0.168 nan 8.230 nan 0.000 0.483 103 E N 4.116 124.368 120.200 0.086 0.000 2.165 103 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 103 E C -1.041 175.635 176.600 0.127 0.000 0.889 103 E CA -0.843 55.633 56.400 0.125 0.000 0.756 103 E CB 1.281 31.037 29.700 0.093 0.000 1.131 103 E HN 0.438 nan 8.360 nan 0.000 0.411 104 K N 2.921 123.418 120.400 0.162 0.000 2.237 104 K HA 0.201 4.521 4.320 -0.000 0.000 0.270 104 K C -0.207 176.435 176.600 0.070 0.000 1.015 104 K CA -0.679 55.685 56.287 0.127 0.000 0.949 104 K CB 0.727 33.304 32.500 0.129 0.000 0.976 104 K HN 0.342 nan 8.250 nan 0.000 0.472 105 L N 2.268 123.503 121.223 0.020 0.000 2.473 105 L HA 0.077 4.417 4.340 -0.000 0.000 0.268 105 L C 0.372 177.311 176.870 0.115 0.000 1.215 105 L CA 0.245 55.085 54.840 -0.000 0.000 0.823 105 L CB 0.026 41.961 42.059 -0.206 0.000 1.099 105 L HN 0.467 nan 8.230 nan 0.000 0.483 106 L N 1.796 123.160 121.223 0.235 0.000 2.640 106 L HA -0.138 4.202 4.340 -0.000 0.000 0.280 106 L C 1.674 178.670 176.870 0.211 0.000 1.229 106 L CA 0.374 55.351 54.840 0.229 0.000 0.919 106 L CB 0.160 42.383 42.059 0.272 0.000 1.168 106 L HN 0.975 nan 8.230 nan 0.000 0.496 107 T N -0.317 114.309 114.554 0.121 0.000 2.714 107 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 107 T C 0.885 175.647 174.700 0.102 0.000 1.036 107 T CA 1.243 63.399 62.100 0.093 0.000 1.148 107 T CB -0.100 68.799 68.868 0.053 0.000 0.856 107 T HN 0.523 nan 8.240 nan 0.000 0.462 108 E N 0.315 120.568 120.200 0.089 0.000 2.663 108 E HA 0.151 4.501 4.350 -0.000 0.000 0.240 108 E C -0.663 175.976 176.600 0.065 0.000 1.227 108 E CA -0.523 55.913 56.400 0.059 0.000 1.528 108 E CB -0.420 29.281 29.700 0.001 0.000 1.472 108 E HN 0.608 nan 8.360 nan 0.000 0.433 109 W N 3.127 124.418 121.300 -0.016 0.000 2.446 109 W HA 0.163 4.823 4.660 -0.000 0.000 0.316 109 W C -2.295 174.214 176.519 -0.016 0.000 1.376 109 W CA -1.616 55.716 57.345 -0.021 0.000 1.300 109 W CB 0.494 29.944 29.460 -0.016 0.000 1.351 109 W HN 0.046 nan 8.180 nan 0.000 0.530 110 P HA 0.051 nan 4.420 nan 0.000 0.276 110 P C 0.116 177.428 177.300 0.019 0.000 1.230 110 P CA 0.210 63.227 63.100 -0.138 0.000 0.776 110 P CB 0.942 32.492 31.700 -0.249 0.000 0.888 111 D N 1.803 122.251 120.400 0.080 0.000 2.144 111 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 111 D C 1.642 178.000 176.300 0.097 0.000 0.984 111 D CA 1.259 55.333 54.000 0.123 0.000 0.834 111 D CB -0.203 40.649 40.800 0.087 0.000 0.955 111 D HN 0.536 nan 8.370 nan 0.000 0.465 112 K N 0.473 120.901 120.400 0.046 0.000 2.280 112 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 112 K C 0.256 176.891 176.600 0.058 0.000 1.047 112 K CA 0.724 57.039 56.287 0.046 0.000 0.942 112 K CB -0.136 32.379 32.500 0.025 0.000 0.739 112 K HN 0.168 nan 8.250 nan 0.000 0.457 113 L N 3.535 124.774 121.223 0.026 0.000 2.264 113 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 113 L C -2.196 174.794 176.870 0.199 0.000 1.044 113 L CA -2.712 52.137 54.840 0.015 0.000 0.807 113 L CB 1.063 42.973 42.059 -0.250 0.000 1.192 113 L HN -0.006 nan 8.230 nan 0.000 0.425 114 P HA -0.024 nan 4.420 nan 0.000 0.268 114 P C 0.622 177.949 177.300 0.044 0.000 1.205 114 P CA -0.502 62.620 63.100 0.036 0.000 0.771 114 P CB 1.152 32.805 31.700 -0.078 0.000 0.858 115 L N 2.972 124.105 121.223 -0.150 0.000 2.187 115 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 115 L C 2.557 179.152 176.870 -0.458 0.000 1.100 115 L CA 2.209 56.821 54.840 -0.380 0.000 0.765 115 L CB -2.026 39.870 42.059 -0.272 0.000 0.904 115 L HN 0.451 nan 8.230 nan 0.000 0.437 116 S N -1.537 113.737 115.700 -0.710 0.000 2.469 116 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 116 S C 1.934 176.408 174.600 -0.211 0.000 0.998 116 S CA 0.681 58.547 58.200 -0.556 0.000 0.957 116 S CB -0.679 62.080 63.200 -0.737 0.000 0.764 116 S HN 0.458 nan 8.310 nan 0.000 0.514 117 L N 0.846 122.011 121.223 -0.097 0.000 2.362 117 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 117 L C 2.849 179.799 176.870 0.135 0.000 1.134 117 L CA 0.848 55.691 54.840 0.006 0.000 0.807 117 L CB -0.720 41.322 42.059 -0.028 0.000 0.927 117 L HN 0.474 nan 8.230 nan 0.000 0.447 118 A N -0.283 122.587 122.820 0.085 0.000 2.172 118 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 118 A C 1.954 179.554 177.584 0.026 0.000 1.154 118 A CA 0.963 53.016 52.037 0.027 0.000 0.701 118 A CB -0.293 18.512 19.000 -0.326 0.000 0.789 118 A HN 0.455 nan 8.150 nan 0.000 0.465 119 L N -2.258 118.973 121.223 0.014 0.000 2.693 119 L HA 0.310 4.650 4.340 -0.000 0.000 0.235 119 L C 1.552 178.461 176.870 0.064 0.000 1.127 119 L CA 0.280 55.146 54.840 0.043 0.000 0.914 119 L CB 0.455 42.533 42.059 0.031 0.000 1.193 119 L HN 0.437 nan 8.230 nan 0.000 0.502 120 G N -1.208 107.626 108.800 0.057 0.000 3.009 120 G HA2 0.038 3.997 3.960 -0.000 0.000 0.193 120 G HA3 0.038 3.997 3.960 -0.000 0.000 0.193 120 G C 0.822 175.763 174.900 0.069 0.000 1.636 120 G CA 0.614 45.754 45.100 0.067 0.000 0.832 120 G HN -0.117 nan 8.290 nan 0.000 0.795 121 T N 1.459 116.044 114.554 0.052 0.000 2.699 121 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 121 T C 1.521 176.245 174.700 0.039 0.000 1.036 121 T CA 1.238 63.369 62.100 0.053 0.000 1.147 121 T CB -0.246 68.646 68.868 0.039 0.000 0.862 121 T HN 0.196 nan 8.240 nan 0.000 0.446 122 I N 1.240 121.832 120.570 0.036 0.000 3.478 122 I HA 0.447 4.617 4.170 -0.000 0.000 0.347 122 I C 0.888 177.075 176.117 0.118 0.000 1.443 122 I CA -0.577 60.754 61.300 0.051 0.000 1.097 122 I CB 0.187 38.197 38.000 0.018 0.000 1.598 122 I HN 0.192 nan 8.210 nan 0.000 0.474 123 G N 0.228 109.080 108.800 0.086 0.000 2.846 123 G HA2 0.210 4.170 3.960 -0.000 0.000 0.299 123 G HA3 0.210 4.170 3.960 -0.000 0.000 0.299 123 G C 0.373 175.325 174.900 0.088 0.000 1.242 123 G CA -0.426 44.730 45.100 0.094 0.000 0.800 123 G HN -0.083 nan 8.290 nan 0.000 0.538 124 M N 0.401 120.059 119.600 0.097 0.000 2.151 124 M HA -0.091 4.389 4.480 -0.000 0.000 0.256 124 M C -0.530 175.826 176.300 0.095 0.000 1.072 124 M CA 2.500 57.852 55.300 0.086 0.000 1.090 124 M CB -1.482 31.178 32.600 0.100 0.000 1.294 124 M HN 0.228 nan 8.290 nan 0.000 0.415 125 P HA -0.078 nan 4.420 nan 0.000 0.215 125 P C 1.412 178.784 177.300 0.119 0.000 1.153 125 P CA 2.146 65.322 63.100 0.127 0.000 0.853 125 P CB -0.570 31.204 31.700 0.123 0.000 0.788 126 G N -0.430 108.427 108.800 0.096 0.000 2.422 126 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 126 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 126 G C 1.472 176.420 174.900 0.079 0.000 1.146 126 G CA 0.504 45.653 45.100 0.082 0.000 0.769 126 G HN 0.223 nan 8.290 nan 0.000 0.547 127 L N 0.396 121.665 121.223 0.077 0.000 2.093 127 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 127 L C 3.183 180.190 176.870 0.227 0.000 1.085 127 L CA 1.421 56.314 54.840 0.088 0.000 0.755 127 L CB -0.724 41.438 42.059 0.172 0.000 0.904 127 L HN 0.157 nan 8.230 nan 0.000 0.435 128 T N 0.017 114.725 114.554 0.257 0.000 2.684 128 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 128 T C 2.015 176.992 174.700 0.461 0.000 1.036 128 T CA 1.427 63.773 62.100 0.411 0.000 1.148 128 T CB -0.251 68.813 68.868 0.327 0.000 0.863 128 T HN 0.450 nan 8.240 nan 0.000 0.436 129 A N 0.484 123.457 122.820 0.254 0.000 1.877 129 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 129 A C 2.072 179.686 177.584 0.049 0.000 1.186 129 A CA 1.616 53.693 52.037 0.067 0.000 0.620 129 A CB -1.168 17.793 19.000 -0.065 0.000 0.822 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 Y N -0.545 119.675 120.300 -0.133 0.000 2.053 130 Y HA -0.297 4.253 4.550 -0.000 0.000 0.277 130 Y C 2.044 177.687 175.900 -0.429 0.000 1.159 130 Y CA 2.532 60.450 58.100 -0.302 0.000 1.125 130 Y CB -0.447 37.729 38.460 -0.473 0.000 0.969 130 Y HN 0.280 nan 8.280 nan 0.000 0.492 131 F N -0.154 119.748 119.950 -0.079 0.000 2.259 131 F HA 0.019 4.545 4.527 -0.000 0.000 0.298 131 F C 2.570 177.971 175.800 -0.665 0.000 1.088 131 F CA 1.217 58.840 58.000 -0.628 0.000 1.358 131 F CB -1.221 36.938 39.000 -1.402 0.000 1.040 131 F HN 0.133 nan 8.300 nan 0.000 0.505 132 G N 0.001 108.634 108.800 -0.279 0.000 2.408 132 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 132 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 132 G C 1.711 176.544 174.900 -0.110 0.000 1.150 132 G CA 0.501 45.254 45.100 -0.579 0.000 0.776 132 G HN 0.294 nan 8.290 nan 0.000 0.542 133 L N 0.071 121.352 121.223 0.097 0.000 2.102 133 L HA 0.240 4.580 4.340 -0.000 0.000 0.202 133 L C 2.737 179.539 176.870 -0.112 0.000 1.076 133 L CA 1.107 55.967 54.840 0.034 0.000 0.761 133 L CB -0.475 41.549 42.059 -0.059 0.000 0.921 133 L HN 0.207 nan 8.230 nan 0.000 0.444 134 L N -0.690 120.393 121.223 -0.234 0.000 2.179 134 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 134 L C 2.479 179.263 176.870 -0.143 0.000 1.096 134 L CA 0.685 55.373 54.840 -0.254 0.000 0.779 134 L CB -0.258 41.512 42.059 -0.481 0.000 0.922 134 L HN 0.254 nan 8.230 nan 0.000 0.443 135 E N -0.475 119.649 120.200 -0.128 0.000 2.175 135 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 135 E C 2.338 178.946 176.600 0.013 0.000 0.934 135 E CA 0.666 57.072 56.400 0.009 0.000 0.870 135 E CB -0.157 29.633 29.700 0.151 0.000 0.838 135 E HN 0.155 nan 8.360 nan 0.000 0.474 136 V N 1.027 120.883 119.914 -0.097 0.000 2.255 136 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 136 V C 2.559 178.617 176.094 -0.060 0.000 1.038 136 V CA 1.591 63.829 62.300 -0.104 0.000 1.008 136 V CB -0.607 31.011 31.823 -0.342 0.000 0.645 136 V HN 0.263 nan 8.190 nan 0.000 0.449 137 c N 0.397 118.954 118.600 -0.071 0.000 2.435 137 c HA 0.212 4.782 4.570 -0.000 0.000 0.279 137 c C 2.027 176.118 174.090 0.002 0.000 1.321 137 c CA 0.546 56.873 56.329 -0.003 0.000 1.752 137 c CB -1.456 41.079 42.510 0.042 0.000 1.959 137 c HN 0.942 nan 8.230 nan 0.000 0.500 138 G N 1.067 109.854 108.800 -0.023 0.000 2.356 138 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.296 138 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.296 138 G C 0.116 175.005 174.900 -0.018 0.000 1.022 138 G CA 0.474 45.563 45.100 -0.018 0.000 0.961 138 G HN 1.128 nan 8.290 nan 0.000 0.510 139 V N -3.024 116.871 119.914 -0.032 0.000 2.740 139 V HA 0.655 4.774 4.120 -0.000 0.000 0.303 139 V C 1.105 177.173 176.094 -0.043 0.000 1.054 139 V CA 0.379 62.661 62.300 -0.031 0.000 1.106 139 V CB 1.427 33.226 31.823 -0.041 0.000 0.957 139 V HN 0.180 nan 8.190 nan 0.000 0.486 140 K N 2.382 122.764 120.400 -0.030 0.000 2.380 140 K HA 0.524 4.844 4.320 -0.000 0.000 0.198 140 K C 0.523 177.101 176.600 -0.036 0.000 1.070 140 K CA 0.714 56.983 56.287 -0.030 0.000 1.040 140 K CB 0.799 33.289 32.500 -0.017 0.000 0.903 140 K HN 1.562 nan 8.250 nan 0.000 0.549 141 G N -1.219 107.558 108.800 -0.039 0.000 2.764 141 G HA2 0.356 4.316 3.960 -0.000 0.000 0.678 141 G HA3 0.356 4.316 3.960 -0.000 0.000 0.678 141 G C 0.374 175.256 174.900 -0.030 0.000 1.341 141 G CA -0.250 44.824 45.100 -0.043 0.000 0.836 141 G HN 0.468 nan 8.290 nan 0.000 0.632 142 G N 0.326 109.106 108.800 -0.033 0.000 2.213 142 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.236 142 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.236 142 G C 0.315 175.208 174.900 -0.012 0.000 0.991 142 G CA 1.116 46.203 45.100 -0.023 0.000 0.629 142 G HN 1.301 nan 8.290 nan 0.000 0.517 143 E N 0.877 121.073 120.200 -0.006 0.000 2.374 143 E HA 0.564 4.914 4.350 -0.000 0.000 0.260 143 E C 0.142 176.757 176.600 0.025 0.000 1.101 143 E CA 0.306 56.716 56.400 0.016 0.000 0.907 143 E CB 0.665 30.382 29.700 0.029 0.000 1.014 143 E HN 0.103 nan 8.360 nan 0.000 0.427 144 T N 1.415 116.002 114.554 0.055 0.000 2.743 144 T HA 0.397 4.747 4.350 -0.000 0.000 0.292 144 T C -0.641 174.176 174.700 0.195 0.000 0.972 144 T CA -0.630 61.525 62.100 0.091 0.000 0.967 144 T CB 0.461 69.348 68.868 0.033 0.000 0.926 144 T HN 0.102 nan 8.240 nan 0.000 0.459 145 V N 5.109 125.134 119.914 0.185 0.000 2.513 145 V HA 0.522 4.642 4.120 -0.000 0.000 0.299 145 V C -0.152 176.096 176.094 0.257 0.000 1.035 145 V CA -0.954 61.468 62.300 0.204 0.000 0.889 145 V CB 1.929 33.804 31.823 0.085 0.000 0.988 145 V HN 0.704 nan 8.190 nan 0.000 0.440 146 L N 5.133 126.516 121.223 0.267 0.000 2.329 146 L HA 0.783 5.122 4.340 -0.000 0.000 0.279 146 L C -1.296 175.795 176.870 0.368 0.000 1.014 146 L CA -0.528 54.434 54.840 0.203 0.000 0.814 146 L CB 2.033 43.987 42.059 -0.175 0.000 1.257 146 L HN 0.494 nan 8.230 nan 0.000 0.424 147 V N 2.626 122.734 119.914 0.322 0.000 2.623 147 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 147 V C -0.004 176.228 176.094 0.229 0.000 1.054 147 V CA -0.666 61.814 62.300 0.300 0.000 0.882 147 V CB 1.834 33.771 31.823 0.190 0.000 1.002 147 V HN 0.884 nan 8.190 nan 0.000 0.424 148 S N 2.769 118.597 115.700 0.213 0.000 2.672 148 S HA 0.732 5.202 4.470 -0.000 0.000 0.276 148 S C 0.848 175.383 174.600 -0.108 0.000 1.207 148 S CA -0.004 58.137 58.200 -0.098 0.000 1.002 148 S CB 1.557 64.568 63.200 -0.315 0.000 0.998 148 S HN 2.493 nan 8.310 nan 0.000 0.542 149 A N -0.435 122.262 122.820 -0.205 0.000 2.745 149 A HA -0.106 4.214 4.320 -0.000 0.000 0.296 149 A C 1.574 179.119 177.584 -0.067 0.000 1.500 149 A CA 0.907 52.873 52.037 -0.118 0.000 0.766 149 A CB -2.261 16.685 19.000 -0.090 0.000 1.030 149 A HN 1.976 nan 8.150 nan 0.000 0.489 150 A N -0.694 122.071 122.820 -0.090 0.000 1.986 150 A HA 0.172 4.492 4.320 -0.000 0.000 0.220 150 A C 2.241 179.750 177.584 -0.126 0.000 1.171 150 A CA 2.034 54.015 52.037 -0.094 0.000 0.640 150 A CB -0.607 18.252 19.000 -0.235 0.000 0.811 150 A HN 2.246 nan 8.150 nan 0.000 0.451 151 A N -0.677 122.068 122.820 -0.125 0.000 2.307 151 A HA 0.497 4.817 4.320 -0.000 0.000 0.218 151 A C 1.261 178.829 177.584 -0.027 0.000 1.228 151 A CA 0.630 52.629 52.037 -0.063 0.000 0.857 151 A CB -0.790 18.153 19.000 -0.096 0.000 0.897 151 A HN 0.676 nan 8.150 nan 0.000 0.495 152 G N -2.241 106.550 108.800 -0.014 0.000 2.588 152 G HA2 0.438 4.398 3.960 -0.000 0.000 0.281 152 G HA3 0.438 4.398 3.960 -0.000 0.000 0.281 152 G C 1.174 176.106 174.900 0.053 0.000 1.236 152 G CA 0.079 45.185 45.100 0.010 0.000 0.969 152 G HN 0.462 nan 8.290 nan 0.000 0.504 153 A N -0.972 121.890 122.820 0.069 0.000 1.865 153 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 153 A C 2.538 180.173 177.584 0.084 0.000 1.191 153 A CA 2.305 54.396 52.037 0.091 0.000 0.623 153 A CB -0.863 18.197 19.000 0.099 0.000 0.826 153 A HN 0.538 nan 8.150 nan 0.000 0.444 154 V N -0.196 119.765 119.914 0.079 0.000 2.270 154 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 154 V C 2.883 178.951 176.094 -0.044 0.000 1.043 154 V CA 1.943 64.275 62.300 0.053 0.000 1.014 154 V CB -1.626 30.275 31.823 0.129 0.000 0.645 154 V HN 0.622 nan 8.190 nan 0.000 0.447 155 G N -0.603 108.184 108.800 -0.022 0.000 2.469 155 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 155 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 155 G C 1.863 176.808 174.900 0.075 0.000 1.150 155 G CA 1.355 46.437 45.100 -0.030 0.000 0.763 155 G HN 0.490 nan 8.290 nan 0.000 0.561 156 S N -0.391 115.376 115.700 0.111 0.000 2.382 156 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 156 S C 2.491 177.184 174.600 0.154 0.000 1.027 156 S CA 1.145 59.469 58.200 0.207 0.000 0.991 156 S CB -0.102 63.225 63.200 0.212 0.000 0.823 156 S HN 0.218 nan 8.310 nan 0.000 0.469 157 V N 0.962 120.912 119.914 0.060 0.000 2.488 157 V HA -0.060 4.060 4.120 -0.000 0.000 0.246 157 V C 2.241 178.272 176.094 -0.105 0.000 1.046 157 V CA 0.990 63.294 62.300 0.007 0.000 1.053 157 V CB -0.649 31.193 31.823 0.032 0.000 0.679 157 V HN 0.308 nan 8.190 nan 0.000 0.458 158 V N 1.364 121.158 119.914 -0.199 0.000 2.255 158 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 158 V C 2.703 178.627 176.094 -0.284 0.000 1.051 158 V CA 2.421 64.513 62.300 -0.347 0.000 1.018 158 V CB -1.481 29.948 31.823 -0.658 0.000 0.641 158 V HN 0.597 nan 8.190 nan 0.000 0.445 159 G N -1.289 107.372 108.800 -0.232 0.000 2.442 159 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 159 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 159 G C 1.505 176.067 174.900 -0.564 0.000 1.141 159 G CA 0.844 45.568 45.100 -0.627 0.000 0.763 159 G HN 0.575 nan 8.290 nan 0.000 0.554 160 Q N -0.554 119.065 119.800 -0.302 0.000 2.245 160 Q HA 0.202 4.542 4.340 -0.000 0.000 0.201 160 Q C 2.502 178.296 176.000 -0.343 0.000 0.955 160 Q CA 0.336 55.981 55.803 -0.263 0.000 0.870 160 Q CB 0.039 28.705 28.738 -0.121 0.000 0.945 160 Q HN 0.515 nan 8.270 nan 0.000 0.461 161 I N 0.292 120.650 120.570 -0.354 0.000 2.406 161 I HA -0.159 4.011 4.170 -0.000 0.000 0.249 161 I C 2.327 178.196 176.117 -0.413 0.000 1.122 161 I CA 0.586 61.597 61.300 -0.481 0.000 1.431 161 I CB -0.274 37.493 38.000 -0.388 0.000 1.087 161 I HN 0.128 nan 8.210 nan 0.000 0.424 162 A N 0.843 123.463 122.820 -0.332 0.000 1.877 162 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 162 A C 2.338 179.763 177.584 -0.265 0.000 1.186 162 A CA 1.540 53.415 52.037 -0.270 0.000 0.620 162 A CB -0.394 18.457 19.000 -0.247 0.000 0.822 162 A HN 0.141 nan 8.150 nan 0.000 0.443 163 K N -0.128 120.089 120.400 -0.305 0.000 2.032 163 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 163 K C 1.941 178.399 176.600 -0.238 0.000 1.048 163 K CA 1.846 57.977 56.287 -0.259 0.000 0.927 163 K CB -0.826 31.511 32.500 -0.273 0.000 0.712 163 K HN 0.623 nan 8.250 nan 0.000 0.441 164 L N -0.531 120.508 121.223 -0.307 0.000 2.275 164 L HA 0.008 4.348 4.340 -0.000 0.000 0.215 164 L C 1.462 178.178 176.870 -0.256 0.000 1.119 164 L CA 1.564 56.216 54.840 -0.313 0.000 0.790 164 L CB -0.402 41.355 42.059 -0.502 0.000 0.919 164 L HN -0.181 nan 8.230 nan 0.000 0.443 165 K N 1.003 121.251 120.400 -0.254 0.000 2.444 165 K HA 0.306 4.626 4.320 -0.000 0.000 0.193 165 K C 1.211 177.735 176.600 -0.127 0.000 1.024 165 K CA 0.643 56.822 56.287 -0.181 0.000 1.077 165 K CB -0.054 32.332 32.500 -0.190 0.000 0.833 165 K HN 0.574 nan 8.250 nan 0.000 0.517 166 G N 1.394 110.117 108.800 -0.129 0.000 2.171 166 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.238 166 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.238 166 G C 0.207 175.057 174.900 -0.083 0.000 1.039 166 G CA 0.033 45.077 45.100 -0.094 0.000 0.759 166 G HN 0.268 nan 8.290 nan 0.000 0.501 167 C N -0.402 118.836 119.300 -0.102 0.000 2.407 167 C HA 0.795 5.255 4.460 -0.000 0.000 0.366 167 C C 0.764 175.707 174.990 -0.078 0.000 1.213 167 C CA -0.921 58.049 59.018 -0.079 0.000 2.011 167 C CB 1.766 29.456 27.740 -0.082 0.000 2.306 167 C HN 0.597 nan 8.230 nan 0.000 0.527 168 K N 1.046 121.421 120.400 -0.042 0.000 2.211 168 K HA 0.612 4.932 4.320 -0.000 0.000 0.275 168 K C -1.374 175.217 176.600 -0.014 0.000 1.024 168 K CA -0.158 56.112 56.287 -0.027 0.000 0.887 168 K CB 0.677 33.176 32.500 -0.001 0.000 1.084 168 K HN 0.564 nan 8.250 nan 0.000 0.463 169 V N 4.571 124.453 119.914 -0.053 0.000 2.459 169 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 169 V C -0.562 175.588 176.094 0.093 0.000 1.029 169 V CA -0.969 61.285 62.300 -0.076 0.000 0.874 169 V CB 1.631 33.204 31.823 -0.417 0.000 0.985 169 V HN 0.506 nan 8.190 nan 0.000 0.438 170 V N 3.491 123.540 119.914 0.225 0.000 2.487 170 V HA 0.856 4.976 4.120 -0.000 0.000 0.298 170 V C 0.538 176.848 176.094 0.359 0.000 1.028 170 V CA -0.218 62.288 62.300 0.343 0.000 0.860 170 V CB 1.737 33.833 31.823 0.454 0.000 0.991 170 V HN 1.004 nan 8.190 nan 0.000 0.427 171 G N 2.752 111.766 108.800 0.357 0.000 2.481 171 G HA2 0.807 4.767 3.960 -0.000 0.000 0.315 171 G HA3 0.807 4.767 3.960 -0.000 0.000 0.315 171 G C -0.966 173.785 174.900 -0.250 0.000 1.231 171 G CA -0.444 44.748 45.100 0.153 0.000 0.968 171 G HN 1.089 nan 8.290 nan 0.000 0.482 172 A N -0.146 122.477 122.820 -0.329 0.000 2.371 172 A HA 1.008 5.328 4.320 -0.000 0.000 0.311 172 A C -0.058 177.378 177.584 -0.247 0.000 1.068 172 A CA 0.005 51.699 52.037 -0.570 0.000 0.744 172 A CB 1.695 20.365 19.000 -0.551 0.000 1.239 172 A HN 2.159 nan 8.150 nan 0.000 0.435 173 A N 0.397 123.151 122.820 -0.111 0.000 2.588 173 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 173 A C 0.293 177.878 177.584 0.002 0.000 1.136 173 A CA -0.064 51.978 52.037 0.010 0.000 0.681 173 A CB 0.679 19.612 19.000 -0.112 0.000 1.282 173 A HN 1.878 nan 8.150 nan 0.000 0.421 174 G N 0.040 108.784 108.800 -0.093 0.000 3.707 174 G HA2 0.490 4.450 3.960 -0.000 0.000 0.286 174 G HA3 0.490 4.450 3.960 -0.000 0.000 0.286 174 G C 0.122 174.867 174.900 -0.260 0.000 1.112 174 G CA 0.820 45.681 45.100 -0.397 0.000 0.861 174 G HN 1.727 nan 8.290 nan 0.000 0.534 175 S N -1.510 114.084 115.700 -0.177 0.000 2.537 175 S HA 0.309 4.779 4.470 -0.000 0.000 0.271 175 S C -0.258 174.279 174.600 -0.104 0.000 1.148 175 S CA -0.626 57.492 58.200 -0.136 0.000 0.868 175 S CB 1.883 65.007 63.200 -0.126 0.000 1.115 175 S HN -0.118 nan 8.310 nan 0.000 0.461 176 D N 1.482 121.834 120.400 -0.081 0.000 2.218 176 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 176 D C 1.501 177.769 176.300 -0.053 0.000 0.976 176 D CA 1.204 55.171 54.000 -0.056 0.000 0.853 176 D CB -0.023 40.752 40.800 -0.042 0.000 0.939 176 D HN 0.815 nan 8.370 nan 0.000 0.481 177 E N 0.746 120.907 120.200 -0.066 0.000 2.077 177 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 177 E C 1.684 178.247 176.600 -0.061 0.000 0.989 177 E CA 0.862 57.223 56.400 -0.066 0.000 0.800 177 E CB 0.212 29.858 29.700 -0.089 0.000 0.746 177 E HN 0.202 nan 8.360 nan 0.000 0.452 178 K N -0.039 120.310 120.400 -0.085 0.000 2.103 178 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 178 K C 2.071 178.638 176.600 -0.055 0.000 1.052 178 K CA 0.777 57.018 56.287 -0.077 0.000 0.945 178 K CB -0.024 32.404 32.500 -0.120 0.000 0.722 178 K HN 0.081 nan 8.250 nan 0.000 0.443 179 I N 1.435 121.960 120.570 -0.075 0.000 2.286 179 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 179 I C 2.292 178.377 176.117 -0.055 0.000 1.115 179 I CA 1.176 62.428 61.300 -0.079 0.000 1.392 179 I CB -0.598 37.373 38.000 -0.048 0.000 1.065 179 I HN 0.101 nan 8.210 nan 0.000 0.418 180 A N -0.938 121.867 122.820 -0.026 0.000 1.930 180 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 180 A C 2.377 179.954 177.584 -0.013 0.000 1.175 180 A CA 1.384 53.411 52.037 -0.016 0.000 0.627 180 A CB -1.046 17.949 19.000 -0.007 0.000 0.815 180 A HN 0.497 nan 8.150 nan 0.000 0.443 181 Y N 0.639 120.865 120.300 -0.124 0.000 2.200 181 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 181 Y C 1.892 177.711 175.900 -0.135 0.000 1.137 181 Y CA 1.730 59.749 58.100 -0.133 0.000 1.163 181 Y CB -0.287 38.070 38.460 -0.171 0.000 0.988 181 Y HN 0.211 nan 8.280 nan 0.000 0.518 182 L N 0.022 121.112 121.223 -0.222 0.000 2.083 182 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 182 L C 2.431 179.198 176.870 -0.172 0.000 1.083 182 L CA 1.303 55.897 54.840 -0.410 0.000 0.752 182 L CB -0.578 41.085 42.059 -0.660 0.000 0.899 182 L HN 0.111 nan 8.230 nan 0.000 0.433 183 K N 0.249 120.587 120.400 -0.104 0.000 2.057 183 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 183 K C 2.012 178.581 176.600 -0.052 0.000 1.050 183 K CA 1.330 57.604 56.287 -0.023 0.000 0.935 183 K CB -0.422 32.067 32.500 -0.017 0.000 0.715 183 K HN 0.461 nan 8.250 nan 0.000 0.439 184 Q N 0.520 120.247 119.800 -0.121 0.000 2.224 184 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 184 Q C 1.976 177.874 176.000 -0.170 0.000 0.970 184 Q CA 1.022 56.743 55.803 -0.138 0.000 0.865 184 Q CB -0.163 28.485 28.738 -0.150 0.000 0.922 184 Q HN 0.501 nan 8.270 nan 0.000 0.445 185 I N -4.983 115.448 120.570 -0.231 0.000 3.883 185 I HA 0.373 4.543 4.170 -0.000 0.000 0.326 185 I C 1.039 177.135 176.117 -0.035 0.000 1.283 185 I CA 0.684 61.877 61.300 -0.179 0.000 1.161 185 I CB 0.518 38.334 38.000 -0.306 0.000 1.012 185 I HN 0.141 nan 8.210 nan 0.000 0.421 186 G N 0.949 109.758 108.800 0.015 0.000 2.480 186 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 186 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 186 G C 0.078 175.001 174.900 0.037 0.000 1.004 186 G CA -0.527 44.574 45.100 0.002 0.000 0.696 186 G HN 0.304 nan 8.290 nan 0.000 0.478 187 F N 2.640 122.540 119.950 -0.083 0.000 2.629 187 F HA 0.147 4.674 4.527 -0.000 0.000 0.377 187 F C 1.653 177.440 175.800 -0.023 0.000 1.101 187 F CA 0.786 58.758 58.000 -0.046 0.000 1.301 187 F CB 0.589 39.565 39.000 -0.040 0.000 1.062 187 F HN 0.075 nan 8.300 nan 0.000 0.583 188 D N 2.127 122.592 120.400 0.109 0.000 2.224 188 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 188 D C 0.485 176.859 176.300 0.123 0.000 0.965 188 D CA 0.969 55.018 54.000 0.082 0.000 0.852 188 D CB 0.273 41.098 40.800 0.043 0.000 0.947 188 D HN 0.448 nan 8.370 nan 0.000 0.494 189 A N -0.060 122.874 122.820 0.190 0.000 2.594 189 A HA 0.690 5.009 4.320 -0.000 0.000 0.295 189 A C -1.644 176.083 177.584 0.238 0.000 1.071 189 A CA -0.279 51.879 52.037 0.201 0.000 0.685 189 A CB 2.195 21.325 19.000 0.216 0.000 1.285 189 A HN 0.069 nan 8.150 nan 0.000 0.405 190 A N 0.797 123.732 122.820 0.191 0.000 2.532 190 A HA 0.757 5.077 4.320 -0.000 0.000 0.296 190 A C -1.067 176.598 177.584 0.135 0.000 1.058 190 A CA -0.386 51.699 52.037 0.081 0.000 0.729 190 A CB 0.466 19.433 19.000 -0.056 0.000 1.285 190 A HN 2.050 nan 8.150 nan 0.000 0.396 191 F N 0.863 120.860 119.950 0.079 0.000 2.576 191 F HA 0.729 5.256 4.527 -0.000 0.000 0.313 191 F C -0.329 175.520 175.800 0.081 0.000 1.078 191 F CA -1.335 56.709 58.000 0.074 0.000 0.921 191 F CB 1.574 40.630 39.000 0.094 0.000 1.232 191 F HN 0.404 nan 8.300 nan 0.000 0.459 192 N N 2.628 121.450 118.700 0.203 0.000 2.415 192 N HA 0.010 4.750 4.740 -0.000 0.000 0.250 192 N C 0.534 176.161 175.510 0.194 0.000 1.127 192 N CA -0.391 52.693 53.050 0.057 0.000 0.945 192 N CB 0.234 38.712 38.487 -0.015 0.000 1.196 192 N HN 0.881 nan 8.380 nan 0.000 0.499 193 Y N 3.047 123.477 120.300 0.217 0.000 2.483 193 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 193 Y C 1.255 177.273 175.900 0.197 0.000 1.143 193 Y CA 0.963 59.270 58.100 0.346 0.000 1.289 193 Y CB 0.044 38.733 38.460 0.383 0.000 0.983 193 Y HN 0.337 nan 8.280 nan 0.000 0.556 194 K N 0.123 120.290 120.400 -0.388 0.000 2.211 194 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 194 K C 1.906 178.459 176.600 -0.079 0.000 1.052 194 K CA 1.414 57.543 56.287 -0.263 0.000 0.973 194 K CB 0.039 32.299 32.500 -0.400 0.000 0.766 194 K HN 0.565 nan 8.250 nan 0.000 0.466 195 T N -2.055 112.469 114.554 -0.049 0.000 3.023 195 T HA 0.109 4.459 4.350 -0.000 0.000 0.249 195 T C 0.892 175.606 174.700 0.023 0.000 1.050 195 T CA -0.349 61.744 62.100 -0.013 0.000 1.088 195 T CB -0.050 68.804 68.868 -0.023 0.000 0.946 195 T HN -0.119 nan 8.240 nan 0.000 0.480 196 V N 3.802 123.755 119.914 0.064 0.000 2.720 196 V HA 0.017 4.137 4.120 -0.000 0.000 0.307 196 V C 1.095 177.202 176.094 0.022 0.000 1.071 196 V CA 0.030 62.361 62.300 0.052 0.000 1.199 196 V CB 0.185 32.054 31.823 0.075 0.000 0.900 196 V HN 0.439 nan 8.190 nan 0.000 0.494 197 N N 3.404 122.103 118.700 -0.002 0.000 2.036 197 N HA -0.102 4.638 4.740 -0.000 0.000 0.195 197 N C 0.717 176.218 175.510 -0.016 0.000 1.037 197 N CA 1.712 54.757 53.050 -0.009 0.000 0.855 197 N CB -0.090 38.387 38.487 -0.018 0.000 1.033 197 N HN 0.684 nan 8.380 nan 0.000 0.423 198 S N -0.543 115.133 115.700 -0.040 0.000 2.557 198 S HA 0.350 4.819 4.470 -0.000 0.000 0.291 198 S C 0.715 175.253 174.600 -0.105 0.000 1.116 198 S CA -0.748 57.418 58.200 -0.058 0.000 0.992 198 S CB 1.228 64.390 63.200 -0.064 0.000 1.028 198 S HN 0.169 nan 8.310 nan 0.000 0.484 199 L N 3.668 124.835 121.223 -0.094 0.000 2.027 199 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 199 L C 2.548 179.271 176.870 -0.245 0.000 1.074 199 L CA 1.773 56.517 54.840 -0.160 0.000 0.745 199 L CB -0.318 41.668 42.059 -0.121 0.000 0.898 199 L HN 0.947 nan 8.230 nan 0.000 0.433 200 E N -0.088 120.008 120.200 -0.173 0.000 2.058 200 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 200 E C 1.928 178.440 176.600 -0.147 0.000 0.997 200 E CA 1.649 57.959 56.400 -0.150 0.000 0.801 200 E CB 0.020 29.659 29.700 -0.102 0.000 0.746 200 E HN 0.530 nan 8.360 nan 0.000 0.450 201 E N -0.031 120.085 120.200 -0.140 0.000 2.077 201 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 201 E C 2.058 178.551 176.600 -0.180 0.000 0.989 201 E CA 0.881 57.205 56.400 -0.127 0.000 0.800 201 E CB -0.156 29.485 29.700 -0.099 0.000 0.746 201 E HN 0.342 nan 8.360 nan 0.000 0.452 202 A N 1.295 123.933 122.820 -0.304 0.000 1.883 202 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 202 A C 2.216 179.515 177.584 -0.475 0.000 1.186 202 A CA 1.165 52.898 52.037 -0.507 0.000 0.624 202 A CB -0.696 17.710 19.000 -0.990 0.000 0.822 202 A HN 0.133 nan 8.150 nan 0.000 0.444 203 L N -0.986 119.991 121.223 -0.410 0.000 2.046 203 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 203 L C 2.646 179.568 176.870 0.087 0.000 1.077 203 L CA 1.888 56.700 54.840 -0.047 0.000 0.747 203 L CB -0.403 41.640 42.059 -0.026 0.000 0.896 203 L HN 0.421 nan 8.230 nan 0.000 0.432 204 K N 0.375 120.758 120.400 -0.029 0.000 2.057 204 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 204 K C 2.153 178.725 176.600 -0.046 0.000 1.050 204 K CA 1.222 57.485 56.287 -0.040 0.000 0.935 204 K CB 0.138 32.604 32.500 -0.056 0.000 0.715 204 K HN 0.184 nan 8.250 nan 0.000 0.439 205 K N -0.131 120.240 120.400 -0.048 0.000 2.057 205 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 205 K C 2.126 178.730 176.600 0.007 0.000 1.050 205 K CA 1.122 57.392 56.287 -0.028 0.000 0.935 205 K CB -0.093 32.386 32.500 -0.034 0.000 0.715 205 K HN 0.145 nan 8.250 nan 0.000 0.439 206 A N 0.739 123.591 122.820 0.053 0.000 1.933 206 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 206 A C 1.291 178.916 177.584 0.067 0.000 1.175 206 A CA 1.395 53.513 52.037 0.135 0.000 0.628 206 A CB 0.022 19.205 19.000 0.305 0.000 0.814 206 A HN 0.185 nan 8.150 nan 0.000 0.444 207 S N -1.538 114.139 115.700 -0.039 0.000 2.423 207 S HA 0.483 4.953 4.470 -0.000 0.000 0.213 207 S C -2.500 171.955 174.600 -0.241 0.000 1.131 207 S CA -0.985 57.084 58.200 -0.218 0.000 1.155 207 S CB 1.106 63.972 63.200 -0.557 0.000 1.202 207 S HN 0.011 nan 8.310 nan 0.000 0.441 208 P HA -0.038 nan 4.420 nan 0.000 0.218 208 P C 0.453 177.679 177.300 -0.122 0.000 1.148 208 P CA 1.009 64.045 63.100 -0.107 0.000 0.822 208 P CB 0.148 31.806 31.700 -0.070 0.000 0.784 209 D N -1.368 118.947 120.400 -0.141 0.000 2.355 209 D HA 0.190 4.830 4.640 -0.000 0.000 0.218 209 D C 1.347 177.553 176.300 -0.157 0.000 1.004 209 D CA 0.974 54.902 54.000 -0.120 0.000 0.880 209 D CB -0.151 40.594 40.800 -0.091 0.000 0.911 209 D HN 0.129 nan 8.370 nan 0.000 0.528 210 G N -0.179 108.447 108.800 -0.289 0.000 2.549 210 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.404 210 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.404 210 G C -1.390 173.209 174.900 -0.502 0.000 1.292 210 G CA -1.041 43.865 45.100 -0.325 0.000 0.935 210 G HN 0.095 nan 8.290 nan 0.000 0.512 211 Y N 0.440 120.764 120.300 0.039 0.000 2.376 211 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 211 Y C 1.226 177.174 175.900 0.080 0.000 0.965 211 Y CA -0.666 57.474 58.100 0.066 0.000 1.078 211 Y CB 2.036 40.546 38.460 0.083 0.000 1.193 211 Y HN 0.543 nan 8.280 nan 0.000 0.452 212 D N 1.120 121.652 120.400 0.220 0.000 2.137 212 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 212 D C 0.124 176.536 176.300 0.187 0.000 0.970 212 D CA 1.359 55.458 54.000 0.165 0.000 0.837 212 D CB 0.437 41.306 40.800 0.116 0.000 0.981 212 D HN 0.430 nan 8.370 nan 0.000 0.475 213 c N 0.101 118.835 118.600 0.223 0.000 2.686 213 c HA 0.528 5.098 4.570 -0.000 0.000 0.318 213 c C -1.405 172.862 174.090 0.295 0.000 1.160 213 c CA -0.948 55.511 56.329 0.216 0.000 1.396 213 c CB 0.666 43.268 42.510 0.153 0.000 1.924 213 c HN 0.239 nan 8.230 nan 0.000 0.471 214 Y N 4.645 125.020 120.300 0.125 0.000 2.328 214 Y HA 0.594 5.144 4.550 0.000 0.000 0.333 214 Y C -1.132 174.863 175.900 0.157 0.000 0.958 214 Y CA -1.803 56.368 58.100 0.117 0.000 1.167 214 Y CB 0.914 39.417 38.460 0.072 0.000 1.151 214 Y HN 0.789 nan 8.280 nan 0.000 0.470 215 F N 6.645 126.495 119.950 -0.167 0.000 2.405 215 F HA 0.243 4.770 4.527 -0.000 0.000 0.358 215 F C -0.059 175.361 175.800 -0.632 0.000 1.151 215 F CA -0.353 57.498 58.000 -0.249 0.000 1.161 215 F CB 0.191 39.164 39.000 -0.044 0.000 1.245 215 F HN 0.510 nan 8.300 nan 0.000 0.545 216 D N 4.809 124.717 120.400 -0.821 0.000 2.347 216 D HA 0.145 4.785 4.640 -0.000 0.000 0.235 216 D C 0.193 176.356 176.300 -0.229 0.000 1.149 216 D CA 0.101 53.665 54.000 -0.726 0.000 0.850 216 D CB 0.528 40.961 40.800 -0.611 0.000 1.061 216 D HN 0.487 nan 8.370 nan 0.000 0.487 217 N N 2.492 121.151 118.700 -0.069 0.000 2.227 217 N HA 0.030 4.770 4.740 -0.000 0.000 0.196 217 N C 1.073 176.516 175.510 -0.111 0.000 1.142 217 N CA 0.147 53.191 53.050 -0.010 0.000 0.887 217 N CB 1.203 39.731 38.487 0.068 0.000 1.022 217 N HN 0.239 nan 8.380 nan 0.000 0.500 218 V N -0.357 119.474 119.914 -0.139 0.000 2.908 218 V HA 0.305 4.425 4.120 -0.000 0.000 0.240 218 V C 1.405 177.435 176.094 -0.107 0.000 1.117 218 V CA 0.899 63.075 62.300 -0.206 0.000 1.133 218 V CB -0.225 31.361 31.823 -0.396 0.000 0.857 218 V HN 0.365 nan 8.190 nan 0.000 0.478 219 G N 0.082 108.901 108.800 0.031 0.000 2.552 219 G HA2 0.152 4.112 3.960 -0.000 0.000 0.265 219 G HA3 0.152 4.112 3.960 -0.000 0.000 0.265 219 G C 0.798 175.758 174.900 0.100 0.000 1.234 219 G CA -0.092 45.057 45.100 0.083 0.000 0.944 219 G HN 1.756 nan 8.290 nan 0.000 0.568 220 G N -1.330 107.513 108.800 0.072 0.000 2.594 220 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.297 220 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.297 220 G C 0.853 175.808 174.900 0.092 0.000 1.273 220 G CA 1.558 46.700 45.100 0.069 0.000 0.974 220 G HN 1.779 nan 8.290 nan 0.000 0.552 221 E N -0.454 119.797 120.200 0.085 0.000 2.153 221 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 221 E C 2.117 178.767 176.600 0.082 0.000 0.988 221 E CA 1.642 58.086 56.400 0.073 0.000 0.811 221 E CB -0.165 29.574 29.700 0.066 0.000 0.746 221 E HN 0.448 nan 8.360 nan 0.000 0.466 222 F N 0.855 120.791 119.950 -0.022 0.000 2.095 222 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 222 F C 2.000 177.777 175.800 -0.038 0.000 1.104 222 F CA 1.105 59.080 58.000 -0.043 0.000 1.232 222 F CB -0.181 38.761 39.000 -0.097 0.000 0.987 222 F HN 0.105 nan 8.300 nan 0.000 0.475 223 L N 1.294 122.686 121.223 0.282 0.000 2.012 223 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 223 L C 1.957 178.857 176.870 0.049 0.000 1.073 223 L CA 2.036 57.018 54.840 0.237 0.000 0.748 223 L CB -1.442 40.784 42.059 0.278 0.000 0.891 223 L HN 0.082 nan 8.230 nan 0.000 0.431 224 N N -0.552 118.169 118.700 0.035 0.000 2.137 224 N HA -0.179 4.560 4.740 -0.000 0.000 0.190 224 N C 1.734 177.210 175.510 -0.057 0.000 1.017 224 N CA 2.017 55.068 53.050 0.002 0.000 0.859 224 N CB -0.861 37.632 38.487 0.011 0.000 1.002 224 N HN 0.481 nan 8.380 nan 0.000 0.428 225 T N 0.467 114.943 114.554 -0.130 0.000 2.857 225 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 225 T C 2.136 176.699 174.700 -0.227 0.000 1.048 225 T CA 0.518 62.506 62.100 -0.187 0.000 1.139 225 T CB -0.218 68.491 68.868 -0.265 0.000 0.874 225 T HN -0.022 nan 8.240 nan 0.000 0.455 226 V N 2.111 121.830 119.914 -0.326 0.000 2.332 226 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 226 V C 2.493 178.501 176.094 -0.143 0.000 1.055 226 V CA 1.419 63.507 62.300 -0.354 0.000 1.038 226 V CB -0.867 30.570 31.823 -0.644 0.000 0.651 226 V HN 0.472 nan 8.190 nan 0.000 0.450 227 L N 1.120 122.302 121.223 -0.069 0.000 2.010 227 L HA -0.282 4.058 4.340 -0.000 0.000 0.219 227 L C 2.701 179.575 176.870 0.007 0.000 1.077 227 L CA 2.310 57.151 54.840 0.002 0.000 0.773 227 L CB -1.266 40.803 42.059 0.017 0.000 0.892 227 L HN 0.604 nan 8.230 nan 0.000 0.436 228 S N -1.160 114.532 115.700 -0.014 0.000 2.465 228 S HA -0.235 4.235 4.470 -0.000 0.000 0.241 228 S C 1.784 176.389 174.600 0.008 0.000 1.000 228 S CA 1.188 59.384 58.200 -0.007 0.000 0.964 228 S CB -0.213 62.972 63.200 -0.025 0.000 0.763 228 S HN 0.398 nan 8.310 nan 0.000 0.512 229 Q N -0.056 119.762 119.800 0.031 0.000 2.319 229 Q HA 0.378 4.718 4.340 -0.000 0.000 0.202 229 Q C -0.074 176.029 176.000 0.172 0.000 0.896 229 Q CA 0.085 55.950 55.803 0.104 0.000 0.942 229 Q CB 0.189 29.044 28.738 0.195 0.000 1.083 229 Q HN 0.471 nan 8.270 nan 0.000 0.510 230 M N 1.014 120.691 119.600 0.128 0.000 2.233 230 M HA 0.157 4.637 4.480 -0.000 0.000 0.350 230 M C 0.133 176.484 176.300 0.085 0.000 1.176 230 M CA 0.206 55.593 55.300 0.146 0.000 1.150 230 M CB 0.569 33.239 32.600 0.118 0.000 1.530 230 M HN -0.058 nan 8.290 nan 0.000 0.459 231 K N 0.914 121.368 120.400 0.090 0.000 2.180 231 K HA 0.121 4.441 4.320 -0.000 0.000 0.251 231 K C -0.555 176.069 176.600 0.040 0.000 1.014 231 K CA -0.633 55.688 56.287 0.056 0.000 0.913 231 K CB 0.362 32.904 32.500 0.071 0.000 1.008 231 K HN 0.465 nan 8.250 nan 0.000 0.490 232 D N 0.450 120.851 120.400 0.002 0.000 2.488 232 D HA -0.003 4.637 4.640 -0.000 0.000 0.238 232 D C -0.006 176.281 176.300 -0.022 0.000 1.138 232 D CA 0.613 54.516 54.000 -0.162 0.000 0.873 232 D CB -0.041 40.622 40.800 -0.229 0.000 1.183 232 D HN 0.456 nan 8.370 nan 0.000 0.458 233 F N -1.283 118.696 119.950 0.048 0.000 2.871 233 F HA -0.185 4.343 4.527 0.000 0.000 0.326 233 F C 1.361 177.193 175.800 0.054 0.000 0.675 233 F CA 0.593 58.620 58.000 0.045 0.000 1.188 233 F CB -1.996 37.025 39.000 0.036 0.000 1.567 233 F HN 0.418 nan 8.300 nan 0.000 0.325 234 G N 0.850 109.748 108.800 0.163 0.000 2.484 234 G HA2 0.313 4.273 3.960 -0.000 0.000 0.235 234 G HA3 0.313 4.273 3.960 -0.000 0.000 0.235 234 G C -0.106 174.879 174.900 0.142 0.000 1.282 234 G CA -0.234 44.958 45.100 0.153 0.000 0.857 234 G HN 0.204 nan 8.290 nan 0.000 0.571 235 K N 0.803 121.286 120.400 0.139 0.000 2.156 235 K HA 0.528 4.847 4.320 -0.000 0.000 0.271 235 K C -0.368 176.306 176.600 0.123 0.000 0.995 235 K CA -0.511 55.845 56.287 0.115 0.000 0.890 235 K CB 0.854 33.409 32.500 0.091 0.000 1.073 235 K HN 0.315 nan 8.250 nan 0.000 0.454 236 I N 3.661 124.290 120.570 0.098 0.000 2.411 236 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 236 I C -0.626 175.491 176.117 0.000 0.000 1.012 236 I CA -1.077 60.273 61.300 0.082 0.000 1.119 236 I CB 1.932 40.011 38.000 0.132 0.000 1.261 236 I HN 0.677 nan 8.210 nan 0.000 0.448 237 A N 8.087 130.849 122.820 -0.098 0.000 2.316 237 A HA 0.487 4.807 4.320 -0.000 0.000 0.311 237 A C 0.033 177.517 177.584 -0.168 0.000 1.339 237 A CA -0.421 51.538 52.037 -0.130 0.000 0.960 237 A CB -0.099 18.710 19.000 -0.318 0.000 1.152 237 A HN 0.562 nan 8.150 nan 0.000 0.547 238 I N 3.590 124.148 120.570 -0.019 0.000 2.357 238 I HA -0.003 4.167 4.170 -0.000 0.000 0.300 238 I C 1.318 177.345 176.117 -0.150 0.000 1.159 238 I CA 0.121 61.377 61.300 -0.074 0.000 1.339 238 I CB -0.127 37.867 38.000 -0.010 0.000 1.458 238 I HN 0.847 nan 8.210 nan 0.000 0.577 239 C N 4.915 124.045 119.300 -0.285 0.000 2.519 239 C HA 0.479 4.939 4.460 -0.000 0.000 0.281 239 C C 1.140 175.979 174.990 -0.252 0.000 1.331 239 C CA 0.796 59.514 59.018 -0.501 0.000 1.725 239 C CB -0.225 27.314 27.740 -0.335 0.000 2.079 239 C HN 0.814 nan 8.230 nan 0.000 0.496 240 G N -1.588 107.154 108.800 -0.097 0.000 2.645 240 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 240 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 240 G C -1.217 173.682 174.900 -0.002 0.000 1.415 240 G CA 0.299 45.420 45.100 0.036 0.000 0.785 240 G HN 0.998 nan 8.290 nan 0.000 0.483 241 A N 0.183 122.991 122.820 -0.020 0.000 3.339 241 A HA 0.447 4.767 4.320 -0.000 0.000 0.219 241 A C 1.063 178.239 177.584 -0.681 0.000 0.974 241 A CA -0.211 51.731 52.037 -0.157 0.000 1.050 241 A CB -0.130 18.900 19.000 0.049 0.000 1.271 241 A HN 0.749 nan 8.150 nan 0.000 0.565 242 I N 0.244 120.237 120.570 -0.962 0.000 2.381 242 I HA -0.182 3.988 4.170 -0.000 0.000 0.255 242 I C 2.199 177.926 176.117 -0.650 0.000 1.140 242 I CA 2.113 62.660 61.300 -1.255 0.000 1.404 242 I CB -0.525 37.145 38.000 -0.549 0.000 1.075 242 I HN 0.474 nan 8.210 nan 0.000 0.433 243 S N -0.070 115.400 115.700 -0.382 0.000 2.419 243 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 243 S C 1.699 176.238 174.600 -0.102 0.000 1.019 243 S CA 1.709 59.797 58.200 -0.187 0.000 0.982 243 S CB -0.237 62.892 63.200 -0.119 0.000 0.789 243 S HN 0.482 nan 8.310 nan 0.000 0.490 244 V N -2.299 117.560 119.914 -0.093 0.000 3.477 244 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 244 V C 1.287 177.496 176.094 0.191 0.000 1.433 244 V CA -0.261 62.070 62.300 0.052 0.000 1.052 244 V CB -0.969 30.903 31.823 0.082 0.000 0.895 244 V HN 0.329 nan 8.190 nan 0.000 0.438 245 Y N 1.902 122.217 120.300 0.025 0.000 2.315 245 Y HA 0.009 4.559 4.550 -0.000 0.000 0.288 245 Y C 2.087 178.009 175.900 0.035 0.000 1.154 245 Y CA 1.168 59.290 58.100 0.037 0.000 1.229 245 Y CB -0.815 37.667 38.460 0.037 0.000 0.980 245 Y HN 0.437 nan 8.280 nan 0.000 0.540 246 N N 0.095 118.895 118.700 0.167 0.000 2.336 246 N HA 0.002 4.742 4.740 -0.000 0.000 0.189 246 N C 0.453 176.015 175.510 0.087 0.000 1.113 246 N CA 0.294 53.404 53.050 0.101 0.000 0.858 246 N CB 0.117 38.633 38.487 0.048 0.000 0.970 246 N HN 0.496 nan 8.380 nan 0.000 0.471 247 R N -0.674 119.881 120.500 0.093 0.000 2.688 247 R HA 0.348 4.688 4.340 -0.000 0.000 0.396 247 R C 0.427 176.773 176.300 0.077 0.000 1.081 247 R CA -0.291 55.852 56.100 0.072 0.000 1.093 247 R CB -0.227 30.106 30.300 0.056 0.000 1.338 247 R HN -0.182 nan 8.270 nan 0.000 0.613 248 M N 0.664 120.318 119.600 0.090 0.000 2.213 248 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 248 M C 0.487 176.819 176.300 0.053 0.000 1.062 248 M CA 1.566 56.915 55.300 0.081 0.000 1.105 248 M CB -0.425 32.220 32.600 0.075 0.000 1.385 248 M HN 0.290 nan 8.290 nan 0.000 0.417 249 D N -0.413 120.012 120.400 0.042 0.000 2.333 249 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 249 D C 0.661 176.979 176.300 0.029 0.000 0.984 249 D CA 0.595 54.612 54.000 0.029 0.000 0.873 249 D CB 0.313 41.125 40.800 0.020 0.000 0.935 249 D HN 0.309 nan 8.370 nan 0.000 0.521 250 Q N 0.992 120.813 119.800 0.036 0.000 2.849 250 Q HA 0.283 4.623 4.340 -0.000 0.000 0.289 250 Q C -0.307 175.715 176.000 0.038 0.000 1.012 250 Q CA -0.218 55.605 55.803 0.033 0.000 0.899 250 Q CB 1.221 29.977 28.738 0.031 0.000 1.235 250 Q HN 0.235 nan 8.270 nan 0.000 0.457 251 L N 3.249 124.495 121.223 0.039 0.000 2.416 251 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 251 L C -1.343 175.549 176.870 0.037 0.000 1.161 251 L CA -1.130 53.736 54.840 0.043 0.000 0.845 251 L CB -0.009 42.077 42.059 0.044 0.000 1.119 251 L HN 0.159 nan 8.230 nan 0.000 0.464 252 P HA 0.228 nan 4.420 nan 0.000 0.273 252 P C -2.512 174.809 177.300 0.034 0.000 1.250 252 P CA -1.180 61.941 63.100 0.036 0.000 0.793 252 P CB -0.510 31.213 31.700 0.039 0.000 1.011 253 P HA 0.057 nan 4.420 nan 0.000 0.263 253 P C 0.611 177.929 177.300 0.031 0.000 1.175 253 P CA 0.558 63.674 63.100 0.027 0.000 0.761 253 P CB -0.049 31.665 31.700 0.023 0.000 0.794 254 G N 3.904 112.722 108.800 0.030 0.000 2.621 254 G HA2 0.376 4.336 3.960 -0.000 0.000 0.271 254 G HA3 0.376 4.336 3.960 -0.000 0.000 0.271 254 G C -2.289 172.630 174.900 0.032 0.000 1.236 254 G CA -0.949 44.171 45.100 0.034 0.000 0.958 254 G HN 0.399 nan 8.290 nan 0.000 0.512 255 P HA 0.157 nan 4.420 nan 0.000 0.272 255 P C 0.110 177.427 177.300 0.030 0.000 1.223 255 P CA -0.187 62.934 63.100 0.035 0.000 0.784 255 P CB 1.094 32.821 31.700 0.045 0.000 0.923 256 S N 1.822 117.539 115.700 0.027 0.000 2.528 256 S HA 0.216 4.686 4.470 -0.000 0.000 0.277 256 S C -1.763 172.857 174.600 0.033 0.000 1.297 256 S CA -0.849 57.369 58.200 0.029 0.000 1.052 256 S CB 0.403 63.621 63.200 0.029 0.000 0.917 256 S HN 0.243 nan 8.310 nan 0.000 0.492 257 P HA -0.061 nan 4.420 nan 0.000 0.221 257 P C 1.370 178.689 177.300 0.033 0.000 1.150 257 P CA 0.819 63.931 63.100 0.020 0.000 0.800 257 P CB 0.118 31.827 31.700 0.015 0.000 0.787 258 E N -0.118 120.131 120.200 0.082 0.000 2.038 258 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 258 E C 1.763 178.472 176.600 0.182 0.000 1.000 258 E CA 1.725 58.238 56.400 0.188 0.000 0.803 258 E CB -0.376 29.418 29.700 0.156 0.000 0.750 258 E HN 0.076 nan 8.360 nan 0.000 0.448 259 S N 0.521 116.278 115.700 0.094 0.000 2.356 259 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 259 S C 2.015 176.640 174.600 0.042 0.000 1.032 259 S CA 1.278 59.518 58.200 0.067 0.000 1.005 259 S CB -0.269 62.954 63.200 0.038 0.000 0.867 259 S HN 0.306 nan 8.310 nan 0.000 0.449 260 I N 1.083 121.667 120.570 0.025 0.000 2.226 260 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 260 I C 2.017 178.110 176.117 -0.040 0.000 1.100 260 I CA 1.227 62.528 61.300 0.002 0.000 1.374 260 I CB -0.404 37.601 38.000 0.008 0.000 1.057 260 I HN 0.251 nan 8.210 nan 0.000 0.413 261 I N -0.573 119.951 120.570 -0.078 0.000 2.206 261 I HA -0.264 3.906 4.170 -0.000 0.000 0.239 261 I C 2.428 178.390 176.117 -0.259 0.000 1.078 261 I CA 1.462 62.641 61.300 -0.201 0.000 1.367 261 I CB -0.483 37.324 38.000 -0.322 0.000 1.078 261 I HN 0.057 nan 8.210 nan 0.000 0.413 262 Y N 1.234 121.502 120.300 -0.053 0.000 2.274 262 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 262 Y C 2.263 178.087 175.900 -0.127 0.000 1.145 262 Y CA 1.260 59.316 58.100 -0.073 0.000 1.203 262 Y CB -0.372 38.056 38.460 -0.052 0.000 0.984 262 Y HN 0.063 nan 8.280 nan 0.000 0.533 263 K N 0.012 120.406 120.400 -0.010 0.000 2.393 263 K HA 0.002 4.322 4.320 -0.000 0.000 0.193 263 K C 0.005 176.446 176.600 -0.265 0.000 1.026 263 K CA 0.270 56.483 56.287 -0.123 0.000 1.064 263 K CB 0.101 32.569 32.500 -0.054 0.000 0.833 263 K HN 0.290 nan 8.250 nan 0.000 0.521 264 Q N 1.149 120.827 119.800 -0.203 0.000 2.452 264 Q HA -0.185 4.155 4.340 -0.000 0.000 0.318 264 Q C -0.849 175.099 176.000 -0.085 0.000 1.386 264 Q CA 0.264 55.959 55.803 -0.179 0.000 0.872 264 Q CB -1.855 26.708 28.738 -0.291 0.000 1.151 264 Q HN 0.371 nan 8.270 nan 0.000 0.417 265 L N 0.346 121.549 121.223 -0.033 0.000 2.417 265 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 265 L C 0.796 177.701 176.870 0.058 0.000 1.158 265 L CA 0.047 54.905 54.840 0.029 0.000 0.819 265 L CB 0.535 42.618 42.059 0.040 0.000 1.112 265 L HN 0.142 nan 8.230 nan 0.000 0.458 266 R N 3.241 123.792 120.500 0.084 0.000 2.310 266 R HA 0.568 4.908 4.340 -0.000 0.000 0.324 266 R C -0.999 175.347 176.300 0.077 0.000 0.955 266 R CA -0.397 55.752 56.100 0.081 0.000 0.830 266 R CB 1.339 31.695 30.300 0.093 0.000 1.154 266 R HN 0.500 nan 8.270 nan 0.000 0.458 267 I N 2.003 122.614 120.570 0.067 0.000 2.354 267 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 267 I C -0.104 176.052 176.117 0.064 0.000 0.989 267 I CA -0.339 61.001 61.300 0.067 0.000 1.188 267 I CB 1.650 39.689 38.000 0.064 0.000 1.342 267 I HN 0.537 nan 8.210 nan 0.000 0.457 268 E N 4.799 125.041 120.200 0.071 0.000 2.260 268 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 268 E C -0.651 176.035 176.600 0.145 0.000 0.887 268 E CA -0.606 55.850 56.400 0.093 0.000 0.777 268 E CB 1.938 31.693 29.700 0.091 0.000 1.205 268 E HN 0.748 nan 8.360 nan 0.000 0.414 269 G N 3.074 111.955 108.800 0.135 0.000 2.476 269 G HA2 0.577 4.537 3.960 -0.000 0.000 0.286 269 G HA3 0.577 4.537 3.960 -0.000 0.000 0.286 269 G C -0.774 174.290 174.900 0.273 0.000 1.177 269 G CA -0.383 44.803 45.100 0.144 0.000 0.870 269 G HN 0.473 nan 8.290 nan 0.000 0.528 270 F N -0.542 119.437 119.950 0.048 0.000 2.713 270 F HA 0.737 5.264 4.527 -0.000 0.000 0.311 270 F C -0.969 174.909 175.800 0.131 0.000 1.141 270 F CA -1.712 56.355 58.000 0.112 0.000 0.939 270 F CB 1.511 40.659 39.000 0.246 0.000 1.325 270 F HN 0.597 nan 8.300 nan 0.000 0.453 271 I N 0.487 121.174 120.570 0.195 0.000 2.582 271 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 271 I C 0.453 176.742 176.117 0.287 0.000 1.066 271 I CA -1.333 60.020 61.300 0.088 0.000 1.053 271 I CB 1.980 40.062 38.000 0.137 0.000 1.241 271 I HN 0.737 nan 8.210 nan 0.000 0.421 272 V N 2.986 122.950 119.914 0.084 0.000 2.313 272 V HA -0.357 3.763 4.120 -0.000 0.000 0.253 272 V C 1.985 178.134 176.094 0.093 0.000 1.070 272 V CA 2.094 64.463 62.300 0.115 0.000 1.057 272 V CB -1.703 29.933 31.823 -0.313 0.000 0.653 272 V HN 0.861 nan 8.190 nan 0.000 0.450 273 Y N 0.501 120.919 120.300 0.197 0.000 2.538 273 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 273 Y C 2.659 178.553 175.900 -0.010 0.000 1.157 273 Y CA 1.400 59.551 58.100 0.085 0.000 1.338 273 Y CB -0.862 37.610 38.460 0.020 0.000 0.970 273 Y HN 0.174 nan 8.280 nan 0.000 0.564 274 R N -0.135 120.354 120.500 -0.018 0.000 2.092 274 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 274 R C -0.068 175.917 176.300 -0.525 0.000 1.119 274 R CA 0.647 56.497 56.100 -0.417 0.000 0.970 274 R CB -0.092 29.634 30.300 -0.957 0.000 0.864 274 R HN 0.263 nan 8.270 nan 0.000 0.440 275 W N 2.426 123.572 121.300 -0.257 0.000 2.332 275 W HA 0.263 4.923 4.660 -0.000 0.000 0.306 275 W C -0.009 176.404 176.519 -0.178 0.000 1.149 275 W CA -0.504 56.593 57.345 -0.413 0.000 1.271 275 W CB 0.958 29.659 29.460 -1.265 0.000 1.243 275 W HN 0.180 nan 8.180 nan 0.000 0.459 276 Q N 0.767 120.603 119.800 0.060 0.000 2.892 276 Q HA 0.596 4.936 4.340 -0.000 0.000 0.307 276 Q C 0.622 176.676 176.000 0.090 0.000 1.039 276 Q CA -0.397 55.457 55.803 0.085 0.000 0.792 276 Q CB 1.456 30.224 28.738 0.051 0.000 1.504 276 Q HN 0.630 nan 8.270 nan 0.000 0.487 277 G N 1.323 110.172 108.800 0.082 0.000 2.566 277 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.280 277 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.280 277 G C 0.358 175.309 174.900 0.084 0.000 1.225 277 G CA 0.577 45.721 45.100 0.073 0.000 0.966 277 G HN 0.641 nan 8.290 nan 0.000 0.560 278 D N -0.382 120.063 120.400 0.075 0.000 2.182 278 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 278 D C 2.491 178.852 176.300 0.101 0.000 0.986 278 D CA 1.467 55.510 54.000 0.073 0.000 0.847 278 D CB -0.361 40.475 40.800 0.059 0.000 0.942 278 D HN 0.379 nan 8.370 nan 0.000 0.467 279 V N 0.748 120.749 119.914 0.145 0.000 2.548 279 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 279 V C 2.392 178.664 176.094 0.297 0.000 1.055 279 V CA 1.507 63.945 62.300 0.230 0.000 1.065 279 V CB -0.145 31.855 31.823 0.294 0.000 0.681 279 V HN 0.056 nan 8.190 nan 0.000 0.462 280 R N -0.330 120.318 120.500 0.246 0.000 2.075 280 R HA -0.136 4.204 4.340 -0.000 0.000 0.226 280 R C 2.370 178.736 176.300 0.110 0.000 1.114 280 R CA 1.828 58.082 56.100 0.257 0.000 0.972 280 R CB -0.339 30.085 30.300 0.206 0.000 0.869 280 R HN 0.659 nan 8.270 nan 0.000 0.437 281 E N 0.235 120.480 120.200 0.076 0.000 2.153 281 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 281 E C 1.753 178.334 176.600 -0.032 0.000 0.988 281 E CA 0.857 57.272 56.400 0.026 0.000 0.811 281 E CB 0.212 29.933 29.700 0.034 0.000 0.746 281 E HN 0.070 nan 8.360 nan 0.000 0.466 282 K N 0.323 120.708 120.400 -0.026 0.000 2.057 282 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 282 K C 1.931 178.400 176.600 -0.219 0.000 1.050 282 K CA 1.021 57.261 56.287 -0.078 0.000 0.935 282 K CB -0.242 32.252 32.500 -0.009 0.000 0.715 282 K HN 0.142 nan 8.250 nan 0.000 0.439 283 A N 1.360 123.987 122.820 -0.322 0.000 1.908 283 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 283 A C 2.347 179.538 177.584 -0.654 0.000 1.181 283 A CA 1.273 52.776 52.037 -0.890 0.000 0.627 283 A CB -0.594 17.696 19.000 -1.183 0.000 0.818 283 A HN 0.271 nan 8.150 nan 0.000 0.445 284 L N -1.013 120.009 121.223 -0.335 0.000 2.046 284 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 284 L C 2.877 179.613 176.870 -0.224 0.000 1.077 284 L CA 1.073 55.789 54.840 -0.208 0.000 0.747 284 L CB -0.466 41.552 42.059 -0.067 0.000 0.896 284 L HN 0.319 nan 8.230 nan 0.000 0.432 285 R N 0.056 120.421 120.500 -0.225 0.000 2.081 285 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 285 R C 1.779 177.865 176.300 -0.357 0.000 1.131 285 R CA 1.330 57.291 56.100 -0.232 0.000 0.960 285 R CB -0.792 29.400 30.300 -0.181 0.000 0.856 285 R HN 0.396 nan 8.270 nan 0.000 0.436 286 D N 0.954 121.062 120.400 -0.486 0.000 2.117 286 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 286 D C 2.155 177.924 176.300 -0.885 0.000 0.987 286 D CA 0.825 54.310 54.000 -0.858 0.000 0.829 286 D CB -0.248 40.010 40.800 -0.903 0.000 0.961 286 D HN 0.134 nan 8.370 nan 0.000 0.460 287 L N -0.081 120.877 121.223 -0.443 0.000 2.017 287 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 287 L C 2.404 179.207 176.870 -0.111 0.000 1.073 287 L CA 0.840 55.621 54.840 -0.098 0.000 0.745 287 L CB -0.341 41.672 42.059 -0.077 0.000 0.894 287 L HN 0.063 nan 8.230 nan 0.000 0.432 288 M N 0.510 119.980 119.600 -0.217 0.000 2.065 288 M HA -0.265 4.215 4.480 -0.000 0.000 0.259 288 M C 2.268 178.449 176.300 -0.199 0.000 1.069 288 M CA 1.952 57.105 55.300 -0.245 0.000 1.110 288 M CB -0.442 31.988 32.600 -0.283 0.000 1.328 288 M HN 0.029 nan 8.290 nan 0.000 0.405 289 K N -1.156 119.095 120.400 -0.247 0.000 2.063 289 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 289 K C 1.895 178.459 176.600 -0.059 0.000 1.048 289 K CA 1.863 58.027 56.287 -0.204 0.000 0.928 289 K CB -0.463 31.851 32.500 -0.309 0.000 0.713 289 K HN 0.498 nan 8.250 nan 0.000 0.442 290 W N 0.776 122.047 121.300 -0.048 0.000 2.402 290 W HA -0.094 4.566 4.660 0.000 0.000 0.286 290 W C 2.050 178.557 176.519 -0.020 0.000 1.221 290 W CA 0.392 57.719 57.345 -0.030 0.000 1.257 290 W CB -0.820 28.628 29.460 -0.020 0.000 1.120 290 W HN -0.041 nan 8.180 nan 0.000 0.551 291 V N 0.460 120.480 119.914 0.177 0.000 2.379 291 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 291 V C 2.295 178.439 176.094 0.085 0.000 1.044 291 V CA 1.318 63.693 62.300 0.124 0.000 1.036 291 V CB -0.891 30.950 31.823 0.029 0.000 0.664 291 V HN 0.041 nan 8.190 nan 0.000 0.453 292 L N -0.382 120.852 121.223 0.018 0.000 2.141 292 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 292 L C 2.317 179.206 176.870 0.031 0.000 1.094 292 L CA 1.421 56.260 54.840 -0.002 0.000 0.763 292 L CB -0.439 41.586 42.059 -0.057 0.000 0.908 292 L HN 0.397 nan 8.230 nan 0.000 0.437 293 E N -0.458 119.780 120.200 0.064 0.000 2.478 293 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 293 E C 1.432 178.073 176.600 0.068 0.000 1.045 293 E CA 0.478 56.921 56.400 0.072 0.000 0.868 293 E CB 0.265 30.035 29.700 0.116 0.000 0.885 293 E HN 0.538 nan 8.360 nan 0.000 0.505 294 G N 1.816 110.662 108.800 0.078 0.000 2.179 294 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.260 294 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.260 294 G C 0.945 175.871 174.900 0.042 0.000 0.977 294 G CA 0.650 45.784 45.100 0.058 0.000 0.641 294 G HN 0.236 nan 8.290 nan 0.000 0.533 295 K N -0.474 119.958 120.400 0.055 0.000 2.217 295 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 295 K C 0.940 177.521 176.600 -0.032 0.000 1.051 295 K CA 0.865 57.137 56.287 -0.025 0.000 0.952 295 K CB 0.268 32.712 32.500 -0.092 0.000 0.736 295 K HN 0.491 nan 8.250 nan 0.000 0.453 296 I N 2.192 122.802 120.570 0.066 0.000 2.405 296 I HA 0.107 4.277 4.170 -0.000 0.000 0.280 296 I C -0.427 175.786 176.117 0.160 0.000 1.027 296 I CA -0.475 60.880 61.300 0.093 0.000 1.161 296 I CB 1.472 39.561 38.000 0.149 0.000 1.300 296 I HN 0.043 nan 8.210 nan 0.000 0.463 297 Q N 5.220 125.091 119.800 0.119 0.000 2.312 297 Q HA 0.462 4.802 4.340 -0.000 0.000 0.236 297 Q C -1.243 174.899 176.000 0.236 0.000 0.965 297 Q CA -0.375 55.499 55.803 0.118 0.000 0.894 297 Q CB 1.776 30.523 28.738 0.014 0.000 1.225 297 Q HN 0.574 nan 8.270 nan 0.000 0.478 298 Y N -2.366 118.027 120.300 0.155 0.000 2.615 298 Y HA 0.651 5.201 4.550 -0.000 0.000 0.341 298 Y C -1.236 174.803 175.900 0.231 0.000 1.089 298 Y CA -1.175 57.032 58.100 0.179 0.000 1.049 298 Y CB 1.647 40.169 38.460 0.102 0.000 1.296 298 Y HN 0.624 nan 8.280 nan 0.000 0.470 299 H N 1.047 120.233 119.070 0.195 0.000 3.026 299 H HA 0.377 4.933 4.556 -0.000 0.000 0.352 299 H C -1.848 173.550 175.328 0.117 0.000 1.090 299 H CA -0.636 55.445 56.048 0.056 0.000 1.268 299 H CB 2.268 31.956 29.762 -0.124 0.000 1.816 299 H HN 1.037 nan 8.280 nan 0.000 0.518 300 E N 2.888 122.855 120.200 -0.388 0.000 2.166 300 E HA 0.075 4.425 4.350 -0.000 0.000 0.275 300 E C -0.943 175.483 176.600 -0.291 0.000 0.941 300 E CA -0.915 55.365 56.400 -0.200 0.000 0.784 300 E CB 1.932 31.575 29.700 -0.096 0.000 1.115 300 E HN 0.393 nan 8.360 nan 0.000 0.399 301 H N 2.777 121.765 119.070 -0.138 0.000 2.818 301 H HA 0.220 4.776 4.556 -0.000 0.000 0.269 301 H C -1.058 174.236 175.328 -0.057 0.000 1.277 301 H CA -0.449 55.561 56.048 -0.064 0.000 1.290 301 H CB -0.178 29.582 29.762 -0.004 0.000 1.479 301 H HN 0.133 nan 8.280 nan 0.000 0.507 302 V N 5.024 124.770 119.914 -0.281 0.000 2.530 302 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 302 V C 0.566 176.485 176.094 -0.291 0.000 1.048 302 V CA -0.208 61.964 62.300 -0.214 0.000 0.997 302 V CB 1.329 33.088 31.823 -0.105 0.000 0.987 302 V HN 0.782 nan 8.190 nan 0.000 0.477 303 T N 5.675 120.110 114.554 -0.199 0.000 2.786 303 T HA 0.353 4.703 4.350 -0.000 0.000 0.283 303 T C -0.236 174.412 174.700 -0.087 0.000 0.992 303 T CA -0.717 61.281 62.100 -0.170 0.000 0.954 303 T CB 0.770 69.537 68.868 -0.170 0.000 0.934 303 T HN 0.575 nan 8.240 nan 0.000 0.440 304 K N 2.292 122.655 120.400 -0.063 0.000 2.258 304 K HA 0.580 4.900 4.320 -0.000 0.000 0.284 304 K C 0.505 177.100 176.600 -0.007 0.000 1.051 304 K CA -0.419 55.853 56.287 -0.025 0.000 0.923 304 K CB 1.244 33.734 32.500 -0.016 0.000 1.046 304 K HN 0.956 nan 8.250 nan 0.000 0.474 305 G N 2.470 111.281 108.800 0.018 0.000 3.055 305 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 305 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 305 G C -0.173 174.799 174.900 0.119 0.000 1.087 305 G CA -0.761 44.380 45.100 0.069 0.000 0.779 305 G HN 0.584 nan 8.290 nan 0.000 0.599 306 F N 2.029 122.003 119.950 0.040 0.000 2.134 306 F HA -0.040 4.487 4.527 0.000 0.000 0.299 306 F C 2.491 178.483 175.800 0.321 0.000 1.097 306 F CA 2.492 60.562 58.000 0.116 0.000 1.264 306 F CB 0.085 39.137 39.000 0.086 0.000 1.001 306 F HN 0.690 nan 8.300 nan 0.000 0.479 307 E N -0.592 119.797 120.200 0.315 0.000 2.463 307 E HA -0.161 4.189 4.350 -0.000 0.000 0.201 307 E C 0.890 177.619 176.600 0.215 0.000 1.045 307 E CA 1.121 57.762 56.400 0.401 0.000 0.872 307 E CB -0.940 28.946 29.700 0.310 0.000 0.797 307 E HN 0.398 nan 8.360 nan 0.000 0.538 308 N N -0.115 118.593 118.700 0.012 0.000 2.235 308 N HA 0.155 4.895 4.740 -0.000 0.000 0.209 308 N C 0.801 176.132 175.510 -0.300 0.000 1.122 308 N CA 0.048 53.023 53.050 -0.125 0.000 0.845 308 N CB 0.173 38.615 38.487 -0.074 0.000 1.004 308 N HN 0.251 nan 8.380 nan 0.000 0.499 309 M N 1.273 120.594 119.600 -0.465 0.000 2.099 309 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 309 M C -1.012 174.815 176.300 -0.788 0.000 1.067 309 M CA 1.840 56.724 55.300 -0.693 0.000 1.124 309 M CB -0.621 31.447 32.600 -0.887 0.000 1.353 309 M HN -0.107 nan 8.290 nan 0.000 0.410 310 P HA -0.131 nan 4.420 nan 0.000 0.215 310 P C 1.075 178.090 177.300 -0.475 0.000 1.157 310 P CA 2.243 64.763 63.100 -0.968 0.000 0.868 310 P CB -0.242 30.628 31.700 -1.384 0.000 0.788 311 A N -0.058 122.533 122.820 -0.382 0.000 1.917 311 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 311 A C 2.316 179.806 177.584 -0.157 0.000 1.182 311 A CA 2.373 54.286 52.037 -0.205 0.000 0.633 311 A CB -1.677 17.229 19.000 -0.156 0.000 0.819 311 A HN 0.208 nan 8.150 nan 0.000 0.448 312 A N -1.405 121.303 122.820 -0.186 0.000 1.930 312 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 312 A C 2.007 179.557 177.584 -0.056 0.000 1.175 312 A CA 1.596 53.562 52.037 -0.119 0.000 0.627 312 A CB -0.623 18.272 19.000 -0.175 0.000 0.815 312 A HN 0.688 nan 8.150 nan 0.000 0.443 313 F N 0.876 120.673 119.950 -0.256 0.000 2.060 313 F HA -0.098 4.429 4.527 0.000 0.000 0.295 313 F C 1.960 177.705 175.800 -0.092 0.000 1.120 313 F CA 1.354 59.262 58.000 -0.153 0.000 1.205 313 F CB -0.582 38.378 39.000 -0.065 0.000 0.986 313 F HN 0.174 nan 8.300 nan 0.000 0.470 314 I N 0.390 120.768 120.570 -0.321 0.000 2.151 314 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 314 I C 2.489 178.451 176.117 -0.258 0.000 1.080 314 I CA 1.830 62.910 61.300 -0.367 0.000 1.339 314 I CB -0.714 37.185 38.000 -0.168 0.000 1.039 314 I HN 0.246 nan 8.210 nan 0.000 0.409 315 E N 0.478 120.586 120.200 -0.155 0.000 2.049 315 E HA -0.302 4.048 4.350 -0.000 0.000 0.198 315 E C 2.228 178.759 176.600 -0.115 0.000 1.007 315 E CA 1.723 58.064 56.400 -0.099 0.000 0.809 315 E CB -0.234 29.452 29.700 -0.023 0.000 0.749 315 E HN 0.384 nan 8.360 nan 0.000 0.450 316 M N 0.944 120.483 119.600 -0.101 0.000 2.149 316 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 316 M C 2.036 178.264 176.300 -0.120 0.000 1.064 316 M CA 1.501 56.750 55.300 -0.084 0.000 1.102 316 M CB -0.461 32.133 32.600 -0.010 0.000 1.369 316 M HN 0.130 nan 8.290 nan 0.000 0.408 317 L N -0.378 120.721 121.223 -0.207 0.000 2.201 317 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 317 L C 2.135 178.916 176.870 -0.148 0.000 1.105 317 L CA 1.173 55.890 54.840 -0.206 0.000 0.775 317 L CB -0.831 41.014 42.059 -0.357 0.000 0.913 317 L HN 0.487 nan 8.230 nan 0.000 0.440 318 N N -0.259 118.355 118.700 -0.144 0.000 2.398 318 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 318 N C 1.073 176.529 175.510 -0.090 0.000 1.122 318 N CA 0.586 53.573 53.050 -0.104 0.000 0.866 318 N CB 0.397 38.824 38.487 -0.100 0.000 0.970 318 N HN 0.385 nan 8.380 nan 0.000 0.462 319 G N 0.125 108.864 108.800 -0.101 0.000 2.132 319 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.234 319 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.234 319 G C 0.738 175.548 174.900 -0.150 0.000 0.989 319 G CA 0.279 45.317 45.100 -0.104 0.000 0.676 319 G HN 0.427 nan 8.290 nan 0.000 0.522 320 A N 0.040 122.756 122.820 -0.174 0.000 2.119 320 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 320 A C 1.361 178.647 177.584 -0.495 0.000 1.153 320 A CA 1.348 53.242 52.037 -0.239 0.000 0.692 320 A CB -0.313 18.594 19.000 -0.155 0.000 0.799 320 A HN 1.103 nan 8.150 nan 0.000 0.458 321 N N 0.138 118.546 118.700 -0.487 0.000 2.499 321 N HA 0.365 5.105 4.740 -0.000 0.000 0.281 321 N C -1.119 174.206 175.510 -0.307 0.000 1.098 321 N CA -0.385 52.295 53.050 -0.617 0.000 0.979 321 N CB 1.812 40.148 38.487 -0.252 0.000 1.121 321 N HN 0.083 nan 8.380 nan 0.000 0.466 322 L N 1.589 122.674 121.223 -0.230 0.000 2.316 322 L HA 0.616 4.956 4.340 -0.000 0.000 0.280 322 L C 0.503 177.389 176.870 0.027 0.000 1.006 322 L CA 0.688 55.414 54.840 -0.189 0.000 0.836 322 L CB 0.458 42.301 42.059 -0.360 0.000 1.221 322 L HN 1.070 nan 8.230 nan 0.000 0.418 323 G N 3.385 112.186 108.800 0.003 0.000 2.698 323 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.225 323 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.225 323 G C -0.813 174.145 174.900 0.096 0.000 1.345 323 G CA -0.296 44.866 45.100 0.103 0.000 0.871 323 G HN 0.908 nan 8.290 nan 0.000 0.540 324 K N 0.534 120.996 120.400 0.103 0.000 2.412 324 K HA 0.595 4.915 4.320 -0.000 0.000 0.281 324 K C 0.707 177.361 176.600 0.089 0.000 1.027 324 K CA 0.860 57.200 56.287 0.087 0.000 0.989 324 K CB 0.430 32.975 32.500 0.075 0.000 0.935 324 K HN 1.577 nan 8.250 nan 0.000 0.475 325 A N 4.166 127.041 122.820 0.092 0.000 2.354 325 A HA 0.497 4.817 4.320 -0.000 0.000 0.281 325 A C -0.905 176.699 177.584 0.035 0.000 1.174 325 A CA -0.553 51.543 52.037 0.098 0.000 0.828 325 A CB 0.319 19.381 19.000 0.104 0.000 1.099 325 A HN 0.462 nan 8.150 nan 0.000 0.516 326 V N 3.337 123.252 119.914 0.001 0.000 2.841 326 V HA 0.420 4.540 4.120 -0.000 0.000 0.310 326 V C -0.456 175.624 176.094 -0.023 0.000 1.090 326 V CA -0.618 61.678 62.300 -0.007 0.000 0.930 326 V CB 2.065 33.894 31.823 0.010 0.000 1.014 326 V HN 0.636 nan 8.190 nan 0.000 0.425 327 V N 2.630 122.530 119.914 -0.023 0.000 2.398 327 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 327 V C 0.392 176.516 176.094 0.050 0.000 1.026 327 V CA -0.489 61.789 62.300 -0.036 0.000 0.868 327 V CB 1.966 33.712 31.823 -0.129 0.000 0.982 327 V HN 1.040 nan 8.190 nan 0.000 0.443 328 T N 2.396 116.977 114.554 0.046 0.000 2.771 328 T HA 0.736 5.086 4.350 -0.000 0.000 0.291 328 T C 0.402 175.065 174.700 -0.061 0.000 0.954 328 T CA -0.088 62.002 62.100 -0.015 0.000 1.045 328 T CB 1.384 70.267 68.868 0.026 0.000 0.917 328 T HN 1.017 nan 8.240 nan 0.000 0.484 329 A N 0.000 122.736 122.820 -0.140 0.000 2.254 329 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 329 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 329 A CB 0.000 18.895 19.000 -0.174 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486