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 2zrv_1_B DATA FIRST_RESID 7 DATA SEQUENCE RKVEHVEIAA FENVDGLSSS TFLNDVILVH QGFPGISFSE INTKTKFFRK DATA SEQUENCE EISVPVMVTG MTGGRNELGR INKIIAEVAE KFGIPMGVGS QRVAIEKAEA DATA SEQUENCE RESFAIVRKV APTIPIIANL GMPQLVKGYG LKEFQDAIQM IEADAIAVHL DATA SEQUENCE NPAQEVFQPE GEPEYQIYAL EKLRDISKEL SVPIIVKESG NGISMETAKL DATA SEQUENCE LYSYGIKNFD TSGQGGTNWI AIEMIRDIRR GNWKAESAKN FLDWGVPTAA DATA SEQUENCE SIMEVRYSVP DSFLVGSGGI RSGLDAAKAI ALGADIAGMA LPVLKSAIEG DATA SEQUENCE KESLEQFFRK IIFELKAAMM LTGSKDVDAL KKTSIVILGK LKEWAEYRGI DATA SEQUENCE NLSIYEKVRK R 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.198 176.300 -0.170 0.000 0.893 7 R CA 0.000 56.011 56.100 -0.149 0.000 0.921 7 R CB 0.000 30.236 30.300 -0.106 0.000 0.687 8 K N 1.070 121.467 120.400 -0.005 0.000 2.074 8 K HA -0.123 4.198 4.320 0.002 0.000 0.209 8 K C 1.849 178.490 176.600 0.069 0.000 1.048 8 K CA 2.023 58.365 56.287 0.092 0.000 0.926 8 K CB -0.325 32.226 32.500 0.086 0.000 0.713 8 K HN 0.195 nan 8.250 nan 0.000 0.444 9 V N 0.130 120.057 119.914 0.023 0.000 2.379 9 V HA -0.196 3.925 4.120 0.002 0.000 0.245 9 V C 1.972 178.076 176.094 0.018 0.000 1.044 9 V CA 2.089 64.403 62.300 0.023 0.000 1.036 9 V CB -0.187 31.648 31.823 0.020 0.000 0.664 9 V HN 0.433 nan 8.190 nan 0.000 0.453 10 E N -0.720 119.463 120.200 -0.028 0.000 2.085 10 E HA -0.302 4.049 4.350 0.002 0.000 0.194 10 E C 2.020 178.621 176.600 0.001 0.000 0.994 10 E CA 2.027 58.402 56.400 -0.042 0.000 0.801 10 E CB -0.327 29.309 29.700 -0.105 0.000 0.743 10 E HN 0.887 nan 8.360 nan 0.000 0.453 11 H N -0.862 118.242 119.070 0.056 0.000 2.319 11 H HA -0.130 4.426 4.556 0.001 0.000 0.299 11 H C 2.278 177.590 175.328 -0.027 0.000 1.092 11 H CA 1.400 57.487 56.048 0.065 0.000 1.302 11 H CB 0.142 30.064 29.762 0.266 0.000 1.373 11 H HN 0.040 nan 8.280 nan 0.000 0.497 12 V N 1.016 121.000 119.914 0.117 0.000 2.295 12 V HA -0.274 3.847 4.120 0.002 0.000 0.246 12 V C 2.411 178.415 176.094 -0.149 0.000 1.049 12 V CA 2.202 64.489 62.300 -0.022 0.000 1.024 12 V CB -0.467 31.349 31.823 -0.013 0.000 0.648 12 V HN 0.562 nan 8.190 nan 0.000 0.447 13 E N 0.216 120.378 120.200 -0.063 0.000 2.051 13 E HA -0.227 4.124 4.350 0.002 0.000 0.192 13 E C 2.201 178.772 176.600 -0.048 0.000 0.991 13 E CA 1.914 58.305 56.400 -0.014 0.000 0.799 13 E CB -0.256 29.521 29.700 0.128 0.000 0.748 13 E HN 0.613 nan 8.360 nan 0.000 0.449 14 I N 1.409 121.952 120.570 -0.045 0.000 2.202 14 I HA -0.219 3.952 4.170 0.002 0.000 0.242 14 I C 2.763 178.774 176.117 -0.177 0.000 1.091 14 I CA 1.055 62.311 61.300 -0.073 0.000 1.368 14 I CB -0.406 37.557 38.000 -0.061 0.000 1.058 14 I HN 0.216 nan 8.210 nan 0.000 0.410 15 A N 0.802 123.471 122.820 -0.251 0.000 1.877 15 A HA -0.159 4.162 4.320 0.002 0.000 0.216 15 A C 2.521 179.913 177.584 -0.319 0.000 1.186 15 A CA 1.970 53.818 52.037 -0.316 0.000 0.620 15 A CB -0.870 17.935 19.000 -0.325 0.000 0.822 15 A HN 0.430 nan 8.150 nan 0.000 0.443 16 A N -1.803 120.737 122.820 -0.466 0.000 1.968 16 A HA 0.171 4.492 4.320 0.002 0.000 0.217 16 A C 1.727 178.944 177.584 -0.612 0.000 1.169 16 A CA 1.369 52.978 52.037 -0.714 0.000 0.638 16 A CB -0.462 17.785 19.000 -1.254 0.000 0.812 16 A HN 0.567 nan 8.150 nan 0.000 0.446 17 F N -0.856 119.054 119.950 -0.067 0.000 2.784 17 F HA 0.241 4.769 4.527 0.001 0.000 0.323 17 F C 0.812 176.578 175.800 -0.057 0.000 1.085 17 F CA -0.567 57.399 58.000 -0.056 0.000 1.196 17 F CB 0.494 39.467 39.000 -0.045 0.000 1.053 17 F HN 0.003 nan 8.300 nan 0.000 0.578 18 E N 0.847 121.074 120.200 0.044 0.000 2.254 18 E HA 0.132 4.483 4.350 0.002 0.000 0.258 18 E C -0.772 175.805 176.600 -0.039 0.000 1.033 18 E CA -0.671 55.730 56.400 0.003 0.000 0.893 18 E CB 0.896 30.583 29.700 -0.021 0.000 1.204 18 E HN -0.143 nan 8.360 nan 0.000 0.425 19 N N 1.132 119.808 118.700 -0.039 0.000 2.868 19 N HA 0.054 4.795 4.740 0.002 0.000 0.252 19 N C -0.061 175.405 175.510 -0.073 0.000 1.130 19 N CA -0.055 52.966 53.050 -0.048 0.000 1.026 19 N CB -0.103 38.365 38.487 -0.031 0.000 1.335 19 N HN 0.301 nan 8.380 nan 0.000 0.516 20 V N -1.274 118.576 119.914 -0.106 0.000 3.398 20 V HA 0.354 4.475 4.120 0.002 0.000 0.298 20 V C 0.262 176.274 176.094 -0.138 0.000 1.496 20 V CA -0.462 61.754 62.300 -0.141 0.000 1.044 20 V CB -0.003 31.688 31.823 -0.221 0.000 0.880 20 V HN 0.224 nan 8.190 nan 0.000 0.443 21 D N 2.383 122.718 120.400 -0.109 0.000 2.352 21 D HA 0.464 5.105 4.640 0.002 0.000 0.245 21 D C 1.429 177.696 176.300 -0.055 0.000 1.224 21 D CA 1.313 55.261 54.000 -0.086 0.000 0.879 21 D CB 0.517 41.273 40.800 -0.074 0.000 1.057 21 D HN 0.695 nan 8.370 nan 0.000 0.491 22 G N 3.967 112.740 108.800 -0.046 0.000 2.179 22 G HA2 -0.261 3.700 3.960 0.002 0.000 0.257 22 G HA3 -0.261 3.700 3.960 0.002 0.000 0.257 22 G C 0.487 175.373 174.900 -0.024 0.000 1.010 22 G CA -0.030 45.055 45.100 -0.026 0.000 0.736 22 G HN 0.560 nan 8.290 nan 0.000 0.513 23 L N 0.798 121.999 121.223 -0.037 0.000 2.562 23 L HA 0.254 4.594 4.340 0.002 0.000 0.271 23 L C 1.327 178.186 176.870 -0.019 0.000 1.167 23 L CA 1.211 56.032 54.840 -0.032 0.000 0.917 23 L CB 0.122 42.152 42.059 -0.048 0.000 1.187 23 L HN 0.531 nan 8.230 nan 0.000 0.482 24 S N 1.512 117.206 115.700 -0.010 0.000 3.402 24 S HA -0.193 4.278 4.470 0.002 0.000 0.329 24 S C 0.332 174.938 174.600 0.011 0.000 1.194 24 S CA 1.177 59.377 58.200 0.001 0.000 0.951 24 S CB -1.316 61.882 63.200 -0.003 0.000 0.975 24 S HN 0.946 nan 8.310 nan 0.000 0.574 25 S N -1.020 114.685 115.700 0.008 0.000 2.745 25 S HA 0.887 5.357 4.470 0.002 0.000 0.306 25 S C -0.512 174.098 174.600 0.016 0.000 1.137 25 S CA -0.094 58.111 58.200 0.008 0.000 0.900 25 S CB 2.460 65.659 63.200 -0.003 0.000 1.176 25 S HN 0.609 nan 8.310 nan 0.000 0.520 26 S N -0.545 115.159 115.700 0.006 0.000 2.535 26 S HA 0.492 4.963 4.470 0.002 0.000 0.272 26 S C 0.452 175.043 174.600 -0.014 0.000 1.149 26 S CA -0.003 58.231 58.200 0.057 0.000 0.888 26 S CB 1.273 64.597 63.200 0.207 0.000 1.110 26 S HN 1.161 nan 8.310 nan 0.000 0.463 27 T N 1.100 115.666 114.554 0.020 0.000 3.067 27 T HA 0.247 4.598 4.350 0.002 0.000 0.261 27 T C 1.080 175.802 174.700 0.035 0.000 1.110 27 T CA 0.728 62.806 62.100 -0.036 0.000 1.113 27 T CB -0.832 68.031 68.868 -0.008 0.000 0.917 27 T HN 0.891 nan 8.240 nan 0.000 0.499 28 F N -0.546 119.332 119.950 -0.121 0.000 2.871 28 F HA -0.249 4.279 4.527 0.001 0.000 0.326 28 F C 1.231 176.972 175.800 -0.098 0.000 0.675 28 F CA -0.094 57.831 58.000 -0.126 0.000 1.188 28 F CB -1.858 37.022 39.000 -0.201 0.000 1.567 28 F HN 0.193 nan 8.300 nan 0.000 0.325 29 L N 1.041 122.315 121.223 0.084 0.000 2.291 29 L HA -0.197 4.143 4.340 0.002 0.000 0.214 29 L C 2.310 179.185 176.870 0.009 0.000 1.120 29 L CA 1.535 56.393 54.840 0.029 0.000 0.799 29 L CB -0.524 41.545 42.059 0.017 0.000 0.925 29 L HN 0.381 nan 8.230 nan 0.000 0.446 30 N N -0.677 118.025 118.700 0.003 0.000 2.348 30 N HA -0.236 4.505 4.740 0.002 0.000 0.185 30 N C 0.872 176.354 175.510 -0.046 0.000 1.019 30 N CA 1.407 54.444 53.050 -0.022 0.000 0.880 30 N CB -0.427 38.044 38.487 -0.027 0.000 0.965 30 N HN 0.305 nan 8.380 nan 0.000 0.437 31 D N 0.183 120.545 120.400 -0.064 0.000 2.340 31 D HA 0.110 4.751 4.640 0.002 0.000 0.220 31 D C -0.198 176.074 176.300 -0.047 0.000 1.039 31 D CA 0.137 54.086 54.000 -0.086 0.000 0.866 31 D CB 0.623 41.330 40.800 -0.156 0.000 0.913 31 D HN 0.096 nan 8.370 nan 0.000 0.523 32 V N 1.865 121.765 119.914 -0.023 0.000 2.384 32 V HA 0.365 4.486 4.120 0.002 0.000 0.287 32 V C 0.144 176.236 176.094 -0.003 0.000 1.020 32 V CA -0.672 61.623 62.300 -0.008 0.000 0.850 32 V CB 2.052 33.877 31.823 0.002 0.000 0.987 32 V HN -0.119 nan 8.190 nan 0.000 0.436 33 I N 5.608 126.179 120.570 0.002 0.000 2.389 33 I HA 0.412 4.583 4.170 0.002 0.000 0.288 33 I C -0.373 175.755 176.117 0.017 0.000 0.999 33 I CA -0.506 60.798 61.300 0.007 0.000 1.129 33 I CB 1.766 39.769 38.000 0.005 0.000 1.288 33 I HN 0.362 nan 8.210 nan 0.000 0.444 34 L N 6.514 127.749 121.223 0.020 0.000 2.319 34 L HA 0.306 4.647 4.340 0.002 0.000 0.280 34 L C -0.075 176.820 176.870 0.041 0.000 1.099 34 L CA -0.734 54.122 54.840 0.026 0.000 0.828 34 L CB 0.803 42.874 42.059 0.020 0.000 1.150 34 L HN 0.298 nan 8.230 nan 0.000 0.442 35 V N 2.651 122.588 119.914 0.039 0.000 2.479 35 V HA -0.033 4.088 4.120 0.002 0.000 0.281 35 V C 0.342 176.477 176.094 0.069 0.000 1.031 35 V CA -0.282 62.050 62.300 0.053 0.000 1.038 35 V CB 0.484 32.327 31.823 0.035 0.000 0.981 35 V HN 0.614 nan 8.190 nan 0.000 0.478 36 H N 5.459 124.533 119.070 0.007 0.000 2.803 36 H HA 0.234 4.791 4.556 0.001 0.000 0.330 36 H C -0.132 175.206 175.328 0.018 0.000 1.057 36 H CA 0.107 56.160 56.048 0.008 0.000 1.458 36 H CB 0.637 30.404 29.762 0.008 0.000 1.470 36 H HN 0.544 nan 8.280 nan 0.000 0.560 37 Q N 4.209 123.656 119.800 -0.588 0.000 2.425 37 Q HA 0.217 4.558 4.340 0.002 0.000 0.254 37 Q C 1.072 176.726 176.000 -0.576 0.000 1.032 37 Q CA 0.057 55.614 55.803 -0.409 0.000 0.798 37 Q CB 1.595 30.225 28.738 -0.180 0.000 1.210 37 Q HN 1.080 nan 8.270 nan 0.000 0.491 38 G N 1.415 109.972 108.800 -0.405 0.000 2.471 38 G HA2 -0.179 3.782 3.960 0.002 0.000 0.219 38 G HA3 -0.179 3.782 3.960 0.002 0.000 0.219 38 G C 0.158 175.073 174.900 0.025 0.000 1.125 38 G CA 0.270 45.309 45.100 -0.101 0.000 0.775 38 G HN 0.444 nan 8.290 nan 0.000 0.548 39 F N 1.347 121.245 119.950 -0.088 0.000 2.363 39 F HA 0.477 5.005 4.527 0.002 0.000 0.366 39 F C -1.512 174.252 175.800 -0.060 0.000 1.083 39 F CA -2.474 55.497 58.000 -0.048 0.000 1.176 39 F CB 1.983 40.967 39.000 -0.027 0.000 1.432 39 F HN -0.103 nan 8.300 nan 0.000 0.482 40 P HA 0.013 nan 4.420 nan 0.000 0.218 40 P C 1.088 178.281 177.300 -0.178 0.000 1.148 40 P CA 1.897 64.863 63.100 -0.223 0.000 0.822 40 P CB 0.137 31.710 31.700 -0.211 0.000 0.784 41 G N -0.760 107.815 108.800 -0.376 0.000 2.143 41 G HA2 -0.212 3.749 3.960 0.002 0.000 0.249 41 G HA3 -0.212 3.749 3.960 0.002 0.000 0.249 41 G C 0.158 175.014 174.900 -0.073 0.000 0.981 41 G CA 0.296 45.363 45.100 -0.054 0.000 0.665 41 G HN 0.548 nan 8.290 nan 0.000 0.528 42 I N -3.221 117.258 120.570 -0.152 0.000 3.279 42 I HA 0.870 5.041 4.170 0.002 0.000 0.315 42 I C -0.118 175.946 176.117 -0.089 0.000 1.225 42 I CA -0.757 60.491 61.300 -0.087 0.000 0.947 42 I CB 1.859 39.816 38.000 -0.073 0.000 1.293 42 I HN 0.448 nan 8.210 nan 0.000 0.468 43 S N 0.812 116.490 115.700 -0.037 0.000 2.621 43 S HA 0.493 4.964 4.470 0.002 0.000 0.302 43 S C 0.369 174.999 174.600 0.051 0.000 1.093 43 S CA -0.590 57.618 58.200 0.013 0.000 1.017 43 S CB 1.735 64.952 63.200 0.028 0.000 1.077 43 S HN 0.755 nan 8.310 nan 0.000 0.517 44 F N 2.492 122.427 119.950 -0.026 0.000 2.120 44 F HA -0.133 4.395 4.527 0.001 0.000 0.300 44 F C 2.667 178.470 175.800 0.005 0.000 1.095 44 F CA 2.320 60.316 58.000 -0.006 0.000 1.249 44 F CB -0.369 38.641 39.000 0.018 0.000 0.995 44 F HN 0.783 nan 8.300 nan 0.000 0.480 45 S N -0.398 115.416 115.700 0.190 0.000 2.481 45 S HA -0.179 4.292 4.470 0.002 0.000 0.231 45 S C 1.625 176.237 174.600 0.020 0.000 0.996 45 S CA 0.801 59.074 58.200 0.122 0.000 0.942 45 S CB -0.777 62.497 63.200 0.124 0.000 0.768 45 S HN 0.767 nan 8.310 nan 0.000 0.520 46 E N 0.894 121.087 120.200 -0.013 0.000 2.478 46 E HA 0.148 4.499 4.350 0.002 0.000 0.194 46 E C 0.179 176.734 176.600 -0.074 0.000 1.045 46 E CA -0.337 56.043 56.400 -0.033 0.000 0.868 46 E CB -0.351 29.336 29.700 -0.022 0.000 0.885 46 E HN 0.557 nan 8.360 nan 0.000 0.505 47 I N 2.963 123.447 120.570 -0.144 0.000 2.741 47 I HA -0.080 4.091 4.170 0.002 0.000 0.288 47 I C 0.070 176.109 176.117 -0.129 0.000 1.192 47 I CA 0.094 61.282 61.300 -0.185 0.000 1.426 47 I CB 0.017 37.803 38.000 -0.357 0.000 1.367 47 I HN 0.108 nan 8.210 nan 0.000 0.563 48 N N 4.833 123.478 118.700 -0.091 0.000 2.479 48 N HA 0.176 4.917 4.740 0.002 0.000 0.261 48 N C 0.409 175.888 175.510 -0.051 0.000 0.979 48 N CA -0.618 52.398 53.050 -0.056 0.000 0.930 48 N CB 1.305 39.770 38.487 -0.036 0.000 1.172 48 N HN 0.614 nan 8.380 nan 0.000 0.499 49 T N -0.359 114.171 114.554 -0.041 0.000 3.144 49 T HA 0.228 4.579 4.350 0.002 0.000 0.249 49 T C 0.499 175.194 174.700 -0.008 0.000 1.089 49 T CA 0.076 62.159 62.100 -0.029 0.000 0.989 49 T CB -0.119 68.734 68.868 -0.026 0.000 0.992 49 T HN 0.289 nan 8.240 nan 0.000 0.540 50 K N 1.297 121.694 120.400 -0.005 0.000 2.295 50 K HA 0.488 4.809 4.320 0.002 0.000 0.270 50 K C -0.073 176.537 176.600 0.017 0.000 1.011 50 K CA -0.055 56.236 56.287 0.007 0.000 0.953 50 K CB 0.921 33.424 32.500 0.005 0.000 0.956 50 K HN 0.150 nan 8.250 nan 0.000 0.477 51 T N 0.748 115.321 114.554 0.032 0.000 2.769 51 T HA 0.232 4.583 4.350 0.002 0.000 0.306 51 T C -1.585 173.152 174.700 0.063 0.000 1.400 51 T CA -0.902 61.228 62.100 0.050 0.000 1.007 51 T CB 0.984 69.894 68.868 0.071 0.000 1.392 51 T HN 0.406 nan 8.240 nan 0.000 0.500 52 K N 1.301 121.733 120.400 0.052 0.000 2.174 52 K HA 0.487 4.808 4.320 0.002 0.000 0.275 52 K C -1.265 175.351 176.600 0.027 0.000 1.015 52 K CA -0.362 55.938 56.287 0.021 0.000 0.933 52 K CB 0.851 33.325 32.500 -0.042 0.000 1.025 52 K HN 0.430 nan 8.250 nan 0.000 0.463 53 F N 4.662 124.502 119.950 -0.184 0.000 2.646 53 F HA 0.197 4.725 4.527 0.002 0.000 0.364 53 F C -0.159 175.439 175.800 -0.337 0.000 1.137 53 F CA -0.506 57.278 58.000 -0.361 0.000 1.085 53 F CB -0.153 38.766 39.000 -0.136 0.000 1.331 53 F HN 0.771 nan 8.300 nan 0.000 0.472 54 F N 1.313 120.944 119.950 -0.531 0.000 2.640 54 F HA -0.469 4.058 4.527 0.001 0.000 0.227 54 F C 1.772 177.484 175.800 -0.146 0.000 1.481 54 F CA 1.427 59.212 58.000 -0.358 0.000 1.964 54 F CB -0.760 38.053 39.000 -0.312 0.000 0.564 54 F HN 0.333 nan 8.300 nan 0.000 0.224 55 R N 1.004 121.605 120.500 0.167 0.000 2.297 55 R HA 0.148 4.489 4.340 0.002 0.000 0.197 55 R C -0.077 176.272 176.300 0.081 0.000 0.943 55 R CA 0.488 56.640 56.100 0.086 0.000 1.038 55 R CB 0.018 30.357 30.300 0.064 0.000 0.957 55 R HN 0.338 nan 8.270 nan 0.000 0.484 56 K N 0.647 121.120 120.400 0.121 0.000 2.139 56 K HA 0.195 4.516 4.320 0.002 0.000 0.243 56 K C -0.546 176.107 176.600 0.088 0.000 0.983 56 K CA -0.683 55.667 56.287 0.104 0.000 0.890 56 K CB 1.470 34.049 32.500 0.131 0.000 1.090 56 K HN -0.265 nan 8.250 nan 0.000 0.445 57 E N 2.033 122.269 120.200 0.060 0.000 2.179 57 E HA 0.315 4.666 4.350 0.002 0.000 0.275 57 E C -1.023 175.601 176.600 0.039 0.000 0.945 57 E CA -0.612 55.816 56.400 0.046 0.000 0.792 57 E CB 0.759 30.476 29.700 0.027 0.000 1.125 57 E HN 0.481 nan 8.360 nan 0.000 0.397 58 I N 0.102 120.694 120.570 0.038 0.000 2.750 58 I HA 0.504 4.675 4.170 0.002 0.000 0.308 58 I C 0.428 176.547 176.117 0.003 0.000 1.016 58 I CA -0.704 60.598 61.300 0.004 0.000 1.098 58 I CB 2.234 40.215 38.000 -0.031 0.000 1.279 58 I HN 0.253 nan 8.210 nan 0.000 0.454 59 S N 1.910 117.605 115.700 -0.009 0.000 2.470 59 S HA 0.206 4.677 4.470 0.002 0.000 0.225 59 S C 0.422 175.025 174.600 0.005 0.000 1.006 59 S CA 0.253 58.453 58.200 0.001 0.000 0.934 59 S CB 0.035 63.240 63.200 0.007 0.000 0.778 59 S HN 0.479 nan 8.310 nan 0.000 0.517 60 V N 2.537 122.447 119.914 -0.005 0.000 2.851 60 V HA 0.337 4.457 4.120 0.002 0.000 0.307 60 V C -2.650 173.443 176.094 -0.002 0.000 1.129 60 V CA -1.862 60.434 62.300 -0.006 0.000 0.932 60 V CB 2.257 34.069 31.823 -0.018 0.000 1.024 60 V HN -0.060 nan 8.190 nan 0.000 0.426 61 P HA 0.237 nan 4.420 nan 0.000 0.225 61 P C -0.657 176.663 177.300 0.034 0.000 1.768 61 P CA 0.120 63.244 63.100 0.040 0.000 0.943 61 P CB 0.358 32.081 31.700 0.038 0.000 1.936 62 V N 2.483 122.404 119.914 0.011 0.000 2.925 62 V HA 0.588 4.709 4.120 0.002 0.000 0.311 62 V C 0.127 176.209 176.094 -0.020 0.000 1.104 62 V CA -0.783 61.526 62.300 0.015 0.000 0.954 62 V CB 2.586 34.417 31.823 0.014 0.000 1.022 62 V HN 0.284 nan 8.190 nan 0.000 0.427 63 M N 2.897 122.509 119.600 0.019 0.000 2.550 63 M HA 0.855 5.335 4.480 0.002 0.000 0.292 63 M C -1.712 174.632 176.300 0.073 0.000 1.221 63 M CA -0.766 54.525 55.300 -0.014 0.000 0.873 63 M CB 2.303 34.887 32.600 -0.026 0.000 1.727 63 M HN 0.224 nan 8.290 nan 0.000 0.459 64 V N 2.249 122.208 119.914 0.076 0.000 2.406 64 V HA 0.392 4.513 4.120 0.002 0.000 0.272 64 V C 0.626 176.782 176.094 0.104 0.000 1.043 64 V CA -0.312 62.068 62.300 0.133 0.000 0.915 64 V CB 0.726 32.650 31.823 0.168 0.000 0.988 64 V HN 1.010 nan 8.190 nan 0.000 0.466 65 T N 2.404 117.024 114.554 0.109 0.000 2.874 65 T HA 0.574 4.924 4.350 0.002 0.000 0.281 65 T C 0.627 175.386 174.700 0.098 0.000 0.994 65 T CA -0.123 62.043 62.100 0.109 0.000 1.015 65 T CB 1.444 70.376 68.868 0.106 0.000 1.028 65 T HN 0.893 nan 8.240 nan 0.000 0.523 66 G N 0.264 109.123 108.800 0.099 0.000 2.432 66 G HA2 0.454 4.415 3.960 0.002 0.000 0.239 66 G HA3 0.454 4.415 3.960 0.002 0.000 0.239 66 G C 0.107 175.049 174.900 0.068 0.000 1.291 66 G CA -0.490 44.667 45.100 0.094 0.000 0.863 66 G HN 0.830 nan 8.290 nan 0.000 0.560 67 M N 0.191 119.838 119.600 0.078 0.000 2.146 67 M HA 0.204 4.685 4.480 0.002 0.000 0.194 67 M C 0.917 177.264 176.300 0.078 0.000 1.652 67 M CA 0.236 55.579 55.300 0.071 0.000 0.986 67 M CB 1.015 33.653 32.600 0.063 0.000 1.496 67 M HN 0.575 nan 8.290 nan 0.000 0.576 68 T N -0.787 113.808 114.554 0.068 0.000 2.654 68 T HA 0.746 5.097 4.350 0.002 0.000 0.289 68 T C -1.490 173.153 174.700 -0.095 0.000 1.062 68 T CA 0.235 62.351 62.100 0.027 0.000 1.041 68 T CB 2.115 70.983 68.868 -0.001 0.000 1.417 68 T HN 0.647 nan 8.240 nan 0.000 0.510 69 G N -1.521 107.111 108.800 -0.280 0.000 2.402 69 G HA2 0.456 4.417 3.960 0.002 0.000 0.666 69 G HA3 0.456 4.417 3.960 0.002 0.000 0.666 69 G C 0.322 174.917 174.900 -0.508 0.000 1.402 69 G CA 0.461 45.036 45.100 -0.875 0.000 0.920 69 G HN 1.892 nan 8.290 nan 0.000 0.651 70 G N -0.276 108.257 108.800 -0.445 0.000 2.485 70 G HA2 0.100 4.061 3.960 0.002 0.000 0.181 70 G HA3 0.100 4.061 3.960 0.002 0.000 0.181 70 G C 0.241 175.138 174.900 -0.004 0.000 0.999 70 G CA 0.677 45.772 45.100 -0.008 0.000 0.721 70 G HN 1.086 nan 8.290 nan 0.000 0.486 71 R N -0.365 120.096 120.500 -0.066 0.000 2.764 71 R HA 0.412 4.753 4.340 0.002 0.000 0.270 71 R C 0.409 176.677 176.300 -0.054 0.000 1.014 71 R CA -0.763 55.317 56.100 -0.032 0.000 0.904 71 R CB 0.499 30.792 30.300 -0.013 0.000 1.236 71 R HN -0.002 nan 8.270 nan 0.000 0.466 72 N N 1.558 120.241 118.700 -0.029 0.000 2.104 72 N HA -0.179 4.562 4.740 0.002 0.000 0.190 72 N C 1.151 176.642 175.510 -0.031 0.000 1.024 72 N CA 1.632 54.665 53.050 -0.028 0.000 0.853 72 N CB 0.244 38.725 38.487 -0.011 0.000 1.008 72 N HN 0.564 nan 8.380 nan 0.000 0.424 73 E N 0.896 121.083 120.200 -0.023 0.000 2.150 73 E HA -0.117 4.234 4.350 0.002 0.000 0.193 73 E C 1.913 178.494 176.600 -0.032 0.000 0.985 73 E CA 0.603 56.993 56.400 -0.016 0.000 0.814 73 E CB -0.466 29.234 29.700 -0.001 0.000 0.752 73 E HN 0.211 nan 8.360 nan 0.000 0.466 74 L N 1.287 122.478 121.223 -0.053 0.000 2.109 74 L HA 0.052 4.393 4.340 0.002 0.000 0.207 74 L C 2.597 179.393 176.870 -0.123 0.000 1.086 74 L CA 1.863 56.652 54.840 -0.084 0.000 0.760 74 L CB -1.579 40.417 42.059 -0.105 0.000 0.910 74 L HN 0.272 nan 8.230 nan 0.000 0.437 75 G N -0.093 108.625 108.800 -0.137 0.000 2.450 75 G HA2 -0.315 3.646 3.960 0.002 0.000 0.220 75 G HA3 -0.315 3.646 3.960 0.002 0.000 0.220 75 G C 1.764 176.622 174.900 -0.069 0.000 1.130 75 G CA 1.002 46.023 45.100 -0.132 0.000 0.760 75 G HN 0.461 nan 8.290 nan 0.000 0.557 76 R N 0.139 120.611 120.500 -0.046 0.000 2.161 76 R HA 0.267 4.608 4.340 0.002 0.000 0.213 76 R C 2.172 178.463 176.300 -0.015 0.000 1.055 76 R CA 0.799 56.886 56.100 -0.021 0.000 0.996 76 R CB -0.574 29.719 30.300 -0.011 0.000 0.901 76 R HN 0.359 nan 8.270 nan 0.000 0.456 77 I N 1.257 121.812 120.570 -0.025 0.000 2.202 77 I HA -0.227 3.944 4.170 0.002 0.000 0.242 77 I C 1.531 177.638 176.117 -0.016 0.000 1.091 77 I CA 1.231 62.517 61.300 -0.022 0.000 1.368 77 I CB -0.467 37.513 38.000 -0.033 0.000 1.058 77 I HN 0.248 nan 8.210 nan 0.000 0.410 78 N N 1.030 119.709 118.700 -0.036 0.000 2.094 78 N HA -0.238 4.503 4.740 0.002 0.000 0.191 78 N C 1.759 177.273 175.510 0.008 0.000 1.023 78 N CA 1.306 54.342 53.050 -0.023 0.000 0.857 78 N CB -0.286 38.157 38.487 -0.073 0.000 1.013 78 N HN 0.329 nan 8.380 nan 0.000 0.426 79 K N 0.633 121.035 120.400 0.002 0.000 2.026 79 K HA -0.042 4.279 4.320 0.002 0.000 0.208 79 K C 2.043 178.666 176.600 0.039 0.000 1.048 79 K CA 0.933 57.232 56.287 0.020 0.000 0.929 79 K CB -0.155 32.352 32.500 0.012 0.000 0.713 79 K HN 0.093 nan 8.250 nan 0.000 0.439 80 I N 1.091 121.682 120.570 0.036 0.000 2.179 80 I HA -0.309 3.862 4.170 0.002 0.000 0.242 80 I C 2.265 178.433 176.117 0.085 0.000 1.088 80 I CA 1.272 62.604 61.300 0.054 0.000 1.357 80 I CB -0.199 37.823 38.000 0.036 0.000 1.051 80 I HN 0.192 nan 8.210 nan 0.000 0.409 81 I N 0.627 121.243 120.570 0.076 0.000 2.179 81 I HA -0.300 3.871 4.170 0.002 0.000 0.242 81 I C 2.773 178.972 176.117 0.137 0.000 1.088 81 I CA 1.438 62.811 61.300 0.121 0.000 1.357 81 I CB -0.552 37.502 38.000 0.091 0.000 1.051 81 I HN 0.193 nan 8.210 nan 0.000 0.409 82 A N 1.226 124.102 122.820 0.093 0.000 1.898 82 A HA -0.224 4.097 4.320 0.002 0.000 0.216 82 A C 2.275 179.912 177.584 0.087 0.000 1.181 82 A CA 1.854 53.940 52.037 0.081 0.000 0.620 82 A CB -0.701 18.336 19.000 0.062 0.000 0.819 82 A HN 0.641 nan 8.150 nan 0.000 0.442 83 E N -0.138 120.116 120.200 0.090 0.000 2.107 83 E HA -0.098 4.253 4.350 0.002 0.000 0.191 83 E C 1.719 178.397 176.600 0.130 0.000 0.982 83 E CA 1.465 57.918 56.400 0.088 0.000 0.809 83 E CB -0.523 29.220 29.700 0.072 0.000 0.756 83 E HN 0.316 nan 8.360 nan 0.000 0.459 84 V N 2.006 122.035 119.914 0.193 0.000 2.323 84 V HA -0.195 3.926 4.120 0.002 0.000 0.244 84 V C 2.690 178.984 176.094 0.332 0.000 1.041 84 V CA 1.707 64.204 62.300 0.328 0.000 1.025 84 V CB -0.757 31.314 31.823 0.414 0.000 0.656 84 V HN 0.447 nan 8.190 nan 0.000 0.451 85 A N 0.317 123.254 122.820 0.196 0.000 1.908 85 A HA -0.303 4.018 4.320 0.002 0.000 0.218 85 A C 2.194 179.799 177.584 0.034 0.000 1.181 85 A CA 2.294 54.343 52.037 0.021 0.000 0.627 85 A CB -0.547 18.456 19.000 0.005 0.000 0.818 85 A HN 0.599 nan 8.150 nan 0.000 0.445 86 E N 0.317 120.550 120.200 0.056 0.000 2.058 86 E HA -0.234 4.117 4.350 0.002 0.000 0.194 86 E C 2.008 178.617 176.600 0.015 0.000 0.997 86 E CA 2.007 58.425 56.400 0.029 0.000 0.801 86 E CB -0.284 29.436 29.700 0.032 0.000 0.746 86 E HN 0.604 nan 8.360 nan 0.000 0.450 87 K N -1.120 119.299 120.400 0.032 0.000 2.103 87 K HA -0.143 4.178 4.320 0.002 0.000 0.207 87 K C 1.364 177.842 176.600 -0.203 0.000 1.048 87 K CA 1.447 57.688 56.287 -0.076 0.000 0.930 87 K CB -0.239 32.218 32.500 -0.072 0.000 0.716 87 K HN 0.208 nan 8.250 nan 0.000 0.444 88 F N -0.071 119.837 119.950 -0.071 0.000 2.765 88 F HA 0.231 4.760 4.527 0.002 0.000 0.302 88 F C 1.206 176.928 175.800 -0.131 0.000 1.111 88 F CA 0.568 58.499 58.000 -0.115 0.000 1.359 88 F CB 0.866 39.729 39.000 -0.228 0.000 1.097 88 F HN 0.256 nan 8.300 nan 0.000 0.577 89 G N 1.744 110.552 108.800 0.013 0.000 2.221 89 G HA2 -0.310 3.650 3.960 0.002 0.000 0.265 89 G HA3 -0.310 3.650 3.960 0.002 0.000 0.265 89 G C -0.021 174.841 174.900 -0.063 0.000 1.041 89 G CA -0.108 44.978 45.100 -0.023 0.000 0.807 89 G HN 0.334 nan 8.290 nan 0.000 0.502 90 I N 1.319 121.825 120.570 -0.106 0.000 2.354 90 I HA 0.339 4.510 4.170 0.002 0.000 0.292 90 I C -1.925 174.076 176.117 -0.193 0.000 0.989 90 I CA -2.762 58.423 61.300 -0.192 0.000 1.188 90 I CB 2.082 39.863 38.000 -0.365 0.000 1.342 90 I HN -0.125 nan 8.210 nan 0.000 0.457 91 P HA 0.140 nan 4.420 nan 0.000 0.271 91 P C -0.932 176.259 177.300 -0.182 0.000 1.218 91 P CA -0.283 62.610 63.100 -0.344 0.000 0.780 91 P CB 0.713 31.895 31.700 -0.862 0.000 0.901 92 M N 2.006 121.556 119.600 -0.084 0.000 2.263 92 M HA 0.556 5.037 4.480 0.002 0.000 0.295 92 M C -0.502 175.836 176.300 0.063 0.000 1.028 92 M CA -0.460 54.847 55.300 0.012 0.000 0.921 92 M CB 1.994 34.618 32.600 0.040 0.000 1.601 92 M HN 0.440 nan 8.290 nan 0.000 0.440 93 G N 3.266 112.122 108.800 0.094 0.000 2.400 93 G HA2 0.570 4.531 3.960 0.002 0.000 0.301 93 G HA3 0.570 4.531 3.960 0.002 0.000 0.301 93 G C -0.447 174.530 174.900 0.127 0.000 1.154 93 G CA -0.585 44.590 45.100 0.126 0.000 0.852 93 G HN 0.766 nan 8.290 nan 0.000 0.511 94 V N 0.248 120.253 119.914 0.153 0.000 3.109 94 V HA 0.928 5.049 4.120 0.002 0.000 0.317 94 V C 0.977 177.197 176.094 0.211 0.000 1.074 94 V CA -0.301 62.124 62.300 0.208 0.000 1.033 94 V CB 1.045 33.075 31.823 0.345 0.000 1.111 94 V HN 0.936 nan 8.190 nan 0.000 0.458 95 G N 0.268 109.228 108.800 0.267 0.000 2.616 95 G HA2 0.367 4.328 3.960 0.002 0.000 0.268 95 G HA3 0.367 4.328 3.960 0.002 0.000 0.268 95 G C 0.195 175.263 174.900 0.281 0.000 1.213 95 G CA 0.116 45.352 45.100 0.227 0.000 0.926 95 G HN 1.314 nan 8.290 nan 0.000 0.523 96 S N -1.051 114.756 115.700 0.178 0.000 2.702 96 S HA -0.068 4.403 4.470 0.002 0.000 0.314 96 S C 1.171 175.805 174.600 0.057 0.000 1.244 96 S CA 0.375 58.658 58.200 0.138 0.000 1.058 96 S CB 0.261 63.566 63.200 0.176 0.000 0.783 96 S HN 0.573 nan 8.310 nan 0.000 0.503 97 Q N 3.345 123.031 119.800 -0.189 0.000 2.319 97 Q HA 0.146 4.487 4.340 0.002 0.000 0.202 97 Q C 2.081 177.945 176.000 -0.226 0.000 0.896 97 Q CA -0.415 55.066 55.803 -0.537 0.000 0.942 97 Q CB 0.134 28.457 28.738 -0.691 0.000 1.083 97 Q HN 0.609 nan 8.270 nan 0.000 0.510 98 R N 0.712 121.182 120.500 -0.050 0.000 2.134 98 R HA -0.191 4.150 4.340 0.002 0.000 0.248 98 R C 2.048 178.394 176.300 0.077 0.000 1.143 98 R CA 1.677 57.808 56.100 0.051 0.000 0.957 98 R CB -0.625 29.680 30.300 0.008 0.000 0.867 98 R HN 0.264 nan 8.270 nan 0.000 0.441 99 V N 0.555 120.524 119.914 0.092 0.000 2.594 99 V HA -0.146 3.975 4.120 0.002 0.000 0.253 99 V C 2.038 178.202 176.094 0.117 0.000 1.069 99 V CA 2.044 64.417 62.300 0.121 0.000 1.082 99 V CB -0.223 31.698 31.823 0.163 0.000 0.680 99 V HN 0.480 nan 8.190 nan 0.000 0.469 100 A N -0.662 122.208 122.820 0.084 0.000 2.095 100 A HA 0.150 4.471 4.320 0.002 0.000 0.212 100 A C 1.961 179.541 177.584 -0.007 0.000 1.162 100 A CA 0.683 52.756 52.037 0.060 0.000 0.753 100 A CB -0.263 18.758 19.000 0.034 0.000 0.840 100 A HN 0.450 nan 8.150 nan 0.000 0.468 101 I N 0.559 121.112 120.570 -0.028 0.000 2.252 101 I HA -0.195 3.976 4.170 0.002 0.000 0.245 101 I C 2.143 178.256 176.117 -0.006 0.000 1.102 101 I CA 1.504 62.782 61.300 -0.036 0.000 1.385 101 I CB -1.352 36.627 38.000 -0.035 0.000 1.064 101 I HN 0.465 nan 8.210 nan 0.000 0.414 102 E N 0.426 120.650 120.200 0.041 0.000 2.112 102 E HA -0.042 4.309 4.350 0.002 0.000 0.190 102 E C 0.553 177.175 176.600 0.037 0.000 0.979 102 E CA 0.743 57.170 56.400 0.045 0.000 0.814 102 E CB 0.218 29.961 29.700 0.071 0.000 0.762 102 E HN 0.341 nan 8.360 nan 0.000 0.460 103 K N -0.332 120.096 120.400 0.046 0.000 2.502 103 K HA 0.385 4.706 4.320 0.002 0.000 0.254 103 K C -0.151 176.480 176.600 0.051 0.000 0.947 103 K CA -0.301 56.015 56.287 0.048 0.000 0.834 103 K CB 1.891 34.426 32.500 0.058 0.000 1.112 103 K HN -0.051 nan 8.250 nan 0.000 0.427 104 A N 3.029 125.872 122.820 0.038 0.000 2.019 104 A HA -0.162 4.159 4.320 0.002 0.000 0.219 104 A C 1.387 179.002 177.584 0.052 0.000 1.164 104 A CA 1.445 53.506 52.037 0.040 0.000 0.644 104 A CB -0.261 18.755 19.000 0.026 0.000 0.805 104 A HN 0.805 nan 8.150 nan 0.000 0.449 105 E N 0.394 120.624 120.200 0.050 0.000 2.204 105 E HA -0.023 4.328 4.350 0.002 0.000 0.195 105 E C 1.888 178.530 176.600 0.070 0.000 0.990 105 E CA 1.188 57.618 56.400 0.050 0.000 0.821 105 E CB -0.437 29.287 29.700 0.040 0.000 0.750 105 E HN 0.594 nan 8.360 nan 0.000 0.477 106 A N 0.705 123.585 122.820 0.099 0.000 2.169 106 A HA -0.006 4.315 4.320 0.002 0.000 0.212 106 A C 1.836 179.569 177.584 0.248 0.000 1.153 106 A CA 0.438 52.568 52.037 0.154 0.000 0.756 106 A CB -0.149 18.968 19.000 0.194 0.000 0.813 106 A HN 0.049 nan 8.150 nan 0.000 0.471 107 R N -0.377 120.239 120.500 0.194 0.000 2.073 107 R HA -0.167 4.174 4.340 0.002 0.000 0.234 107 R C 2.128 178.558 176.300 0.217 0.000 1.134 107 R CA 1.553 57.785 56.100 0.220 0.000 0.952 107 R CB -0.237 30.130 30.300 0.111 0.000 0.850 107 R HN 0.526 nan 8.270 nan 0.000 0.433 108 E N 0.959 121.231 120.200 0.120 0.000 2.118 108 E HA -0.170 4.180 4.350 0.002 0.000 0.195 108 E C 1.724 178.351 176.600 0.045 0.000 0.992 108 E CA 1.927 58.373 56.400 0.076 0.000 0.804 108 E CB -0.109 29.617 29.700 0.044 0.000 0.741 108 E HN 0.323 nan 8.360 nan 0.000 0.458 109 S N -1.363 114.330 115.700 -0.013 0.000 2.507 109 S HA -0.073 4.398 4.470 0.002 0.000 0.235 109 S C 1.653 176.059 174.600 -0.324 0.000 0.988 109 S CA 0.740 58.834 58.200 -0.176 0.000 0.944 109 S CB -0.481 62.561 63.200 -0.264 0.000 0.762 109 S HN 0.282 nan 8.310 nan 0.000 0.526 110 F N 1.395 121.360 119.950 0.024 0.000 2.343 110 F HA 0.479 5.007 4.527 0.001 0.000 0.286 110 F C 2.764 178.578 175.800 0.024 0.000 1.057 110 F CA 0.222 58.237 58.000 0.025 0.000 1.365 110 F CB -0.779 38.234 39.000 0.022 0.000 1.114 110 F HN 0.239 nan 8.300 nan 0.000 0.545 111 A N 0.389 123.337 122.820 0.213 0.000 1.933 111 A HA -0.201 4.120 4.320 0.002 0.000 0.218 111 A C 2.086 179.721 177.584 0.084 0.000 1.175 111 A CA 1.571 53.684 52.037 0.126 0.000 0.628 111 A CB -1.084 17.974 19.000 0.096 0.000 0.814 111 A HN 0.345 nan 8.150 nan 0.000 0.444 112 I N -0.091 120.517 120.570 0.063 0.000 2.300 112 I HA -0.224 3.947 4.170 0.002 0.000 0.252 112 I C 2.222 178.366 176.117 0.045 0.000 1.119 112 I CA 1.354 62.678 61.300 0.040 0.000 1.384 112 I CB -0.273 37.738 38.000 0.017 0.000 1.062 112 I HN 0.124 nan 8.210 nan 0.000 0.426 113 V N 0.611 120.561 119.914 0.059 0.000 2.287 113 V HA -0.308 3.813 4.120 0.002 0.000 0.248 113 V C 2.693 178.822 176.094 0.059 0.000 1.053 113 V CA 2.284 64.622 62.300 0.063 0.000 1.027 113 V CB -0.810 31.066 31.823 0.087 0.000 0.646 113 V HN 0.426 nan 8.190 nan 0.000 0.447 114 R N 0.292 120.830 120.500 0.063 0.000 2.153 114 R HA -0.034 4.306 4.340 0.002 0.000 0.218 114 R C 2.111 178.436 176.300 0.042 0.000 1.072 114 R CA 1.299 57.430 56.100 0.052 0.000 0.990 114 R CB -0.386 29.946 30.300 0.054 0.000 0.889 114 R HN 0.471 nan 8.270 nan 0.000 0.452 115 K N -0.993 119.431 120.400 0.041 0.000 2.057 115 K HA -0.042 4.279 4.320 0.002 0.000 0.206 115 K C 1.623 178.242 176.600 0.030 0.000 1.050 115 K CA 1.482 57.788 56.287 0.033 0.000 0.935 115 K CB -0.041 32.478 32.500 0.031 0.000 0.715 115 K HN 0.017 nan 8.250 nan 0.000 0.439 116 V N 0.046 119.980 119.914 0.034 0.000 3.354 116 V HA 0.102 4.223 4.120 0.002 0.000 0.258 116 V C 0.203 176.318 176.094 0.035 0.000 1.159 116 V CA 0.593 62.913 62.300 0.034 0.000 1.125 116 V CB 0.745 32.590 31.823 0.036 0.000 0.774 116 V HN 0.231 nan 8.190 nan 0.000 0.464 117 A N 0.646 123.488 122.820 0.036 0.000 3.159 117 A HA 0.550 4.871 4.320 0.002 0.000 0.330 117 A C -1.678 175.925 177.584 0.031 0.000 1.032 117 A CA -0.793 51.264 52.037 0.034 0.000 0.841 117 A CB 0.459 19.483 19.000 0.039 0.000 1.093 117 A HN 0.246 nan 8.150 nan 0.000 0.478 118 P HA -0.093 nan 4.420 nan 0.000 0.229 118 P C 1.261 178.576 177.300 0.024 0.000 1.160 118 P CA 1.839 64.954 63.100 0.025 0.000 0.777 118 P CB 0.184 31.896 31.700 0.020 0.000 0.814 119 T N -2.706 111.860 114.554 0.020 0.000 3.038 119 T HA 0.148 4.499 4.350 0.002 0.000 0.244 119 T C 1.267 175.980 174.700 0.020 0.000 1.016 119 T CA -0.209 61.902 62.100 0.019 0.000 1.098 119 T CB -1.073 67.802 68.868 0.011 0.000 0.954 119 T HN 0.077 nan 8.240 nan 0.000 0.469 120 I N 0.884 121.461 120.570 0.010 0.000 2.938 120 I HA 0.410 4.581 4.170 0.002 0.000 0.285 120 I C -2.813 173.310 176.117 0.011 0.000 1.182 120 I CA -2.448 58.847 61.300 -0.007 0.000 1.388 120 I CB -0.329 37.652 38.000 -0.033 0.000 1.390 120 I HN -0.148 nan 8.210 nan 0.000 0.600 121 P HA 0.182 nan 4.420 nan 0.000 0.267 121 P C -0.791 176.531 177.300 0.036 0.000 1.205 121 P CA 0.239 63.376 63.100 0.061 0.000 0.765 121 P CB 0.365 32.093 31.700 0.046 0.000 0.828 122 I N 4.819 125.449 120.570 0.100 0.000 2.474 122 I HA 0.363 4.534 4.170 0.002 0.000 0.294 122 I C 0.117 176.322 176.117 0.146 0.000 1.005 122 I CA -0.769 60.589 61.300 0.097 0.000 1.113 122 I CB 1.600 39.649 38.000 0.082 0.000 1.289 122 I HN 0.197 nan 8.210 nan 0.000 0.436 123 I N 4.701 125.362 120.570 0.153 0.000 2.382 123 I HA 0.485 4.656 4.170 0.002 0.000 0.286 123 I C 0.657 176.843 176.117 0.115 0.000 1.002 123 I CA -0.212 61.195 61.300 0.178 0.000 1.135 123 I CB 1.640 39.797 38.000 0.263 0.000 1.288 123 I HN 0.634 nan 8.210 nan 0.000 0.448 124 A N 5.188 128.046 122.820 0.064 0.000 2.366 124 A HA 0.480 4.801 4.320 0.002 0.000 0.250 124 A C 0.063 177.639 177.584 -0.013 0.000 1.099 124 A CA -0.151 51.885 52.037 -0.002 0.000 0.794 124 A CB 0.286 19.247 19.000 -0.065 0.000 1.056 124 A HN 0.754 nan 8.150 nan 0.000 0.499 125 N N -0.170 118.486 118.700 -0.073 0.000 2.425 125 N HA 0.556 5.296 4.740 0.002 0.000 0.289 125 N C -1.877 173.541 175.510 -0.152 0.000 1.074 125 N CA -0.231 52.789 53.050 -0.050 0.000 0.905 125 N CB 1.186 39.713 38.487 0.068 0.000 1.586 125 N HN 0.577 nan 8.380 nan 0.000 0.490 126 L N 0.776 121.849 121.223 -0.250 0.000 2.376 126 L HA 0.642 4.983 4.340 0.002 0.000 0.258 126 L C 0.747 177.277 176.870 -0.567 0.000 1.013 126 L CA -1.126 53.498 54.840 -0.360 0.000 0.822 126 L CB 2.127 43.866 42.059 -0.533 0.000 1.388 126 L HN 0.498 nan 8.230 nan 0.000 0.413 127 G N 0.098 108.472 108.800 -0.710 0.000 2.372 127 G HA2 0.372 4.333 3.960 0.002 0.000 0.283 127 G HA3 0.372 4.333 3.960 0.002 0.000 0.283 127 G C 0.476 175.086 174.900 -0.484 0.000 1.177 127 G CA -0.463 44.017 45.100 -1.034 0.000 0.842 127 G HN 0.661 nan 8.290 nan 0.000 0.503 128 M N 3.304 122.696 119.600 -0.347 0.000 2.108 128 M HA -0.055 4.426 4.480 0.002 0.000 0.257 128 M C -0.361 175.749 176.300 -0.316 0.000 1.071 128 M CA 1.850 57.029 55.300 -0.202 0.000 1.093 128 M CB -0.729 31.840 32.600 -0.052 0.000 1.345 128 M HN 0.383 nan 8.290 nan 0.000 0.403 129 P HA -0.121 nan 4.420 nan 0.000 0.220 129 P C 1.134 178.257 177.300 -0.295 0.000 1.148 129 P CA 1.122 63.949 63.100 -0.456 0.000 0.803 129 P CB -0.104 31.342 31.700 -0.424 0.000 0.782 130 Q N -0.617 118.986 119.800 -0.329 0.000 2.197 130 Q HA -0.131 4.210 4.340 0.002 0.000 0.207 130 Q C 1.879 177.791 176.000 -0.147 0.000 0.984 130 Q CA 1.280 56.831 55.803 -0.419 0.000 0.869 130 Q CB -1.058 27.204 28.738 -0.794 0.000 0.906 130 Q HN 0.267 nan 8.270 nan 0.000 0.426 131 L N -1.245 119.943 121.223 -0.058 0.000 2.465 131 L HA -0.065 4.276 4.340 0.002 0.000 0.224 131 L C 1.596 178.501 176.870 0.058 0.000 1.145 131 L CA 0.291 55.147 54.840 0.027 0.000 0.834 131 L CB 0.099 42.133 42.059 -0.041 0.000 0.944 131 L HN 0.060 nan 8.230 nan 0.000 0.451 132 V N -0.997 118.927 119.914 0.016 0.000 3.661 132 V HA 0.006 4.127 4.120 0.002 0.000 0.271 132 V C 1.419 177.539 176.094 0.044 0.000 1.315 132 V CA 0.645 62.998 62.300 0.088 0.000 1.072 132 V CB 0.180 32.009 31.823 0.010 0.000 0.830 132 V HN 0.305 nan 8.190 nan 0.000 0.443 133 K N 0.611 121.016 120.400 0.008 0.000 2.493 133 K HA 0.393 4.714 4.320 0.002 0.000 0.207 133 K C 0.962 177.626 176.600 0.107 0.000 1.033 133 K CA 0.523 56.821 56.287 0.018 0.000 1.161 133 K CB 0.542 33.014 32.500 -0.048 0.000 0.873 133 K HN 0.374 nan 8.250 nan 0.000 0.491 134 G N 1.226 110.118 108.800 0.152 0.000 2.248 134 G HA2 -0.271 3.690 3.960 0.002 0.000 0.263 134 G HA3 -0.271 3.690 3.960 0.002 0.000 0.263 134 G C -0.675 174.399 174.900 0.290 0.000 1.082 134 G CA -0.347 44.864 45.100 0.186 0.000 0.863 134 G HN 0.193 nan 8.290 nan 0.000 0.495 135 Y N -0.100 120.235 120.300 0.058 0.000 2.352 135 Y HA 0.659 5.210 4.550 0.001 0.000 0.326 135 Y C 1.063 177.006 175.900 0.072 0.000 1.166 135 Y CA -0.063 58.090 58.100 0.087 0.000 1.182 135 Y CB 1.880 40.422 38.460 0.138 0.000 1.216 135 Y HN 0.429 nan 8.280 nan 0.000 0.474 136 G N 0.859 109.741 108.800 0.137 0.000 2.947 136 G HA2 0.281 4.242 3.960 0.002 0.000 0.293 136 G HA3 0.281 4.242 3.960 0.002 0.000 0.293 136 G C -0.117 174.771 174.900 -0.021 0.000 1.243 136 G CA -0.623 44.476 45.100 -0.001 0.000 0.802 136 G HN 0.573 nan 8.290 nan 0.000 0.560 137 L N 0.484 121.649 121.223 -0.097 0.000 1.997 137 L HA -0.080 4.261 4.340 0.002 0.000 0.216 137 L C 2.721 179.603 176.870 0.020 0.000 1.074 137 L CA 3.134 57.928 54.840 -0.076 0.000 0.763 137 L CB -0.502 41.509 42.059 -0.080 0.000 0.890 137 L HN 0.644 nan 8.230 nan 0.000 0.434 138 K N -0.342 120.054 120.400 -0.006 0.000 2.057 138 K HA -0.207 4.113 4.320 0.002 0.000 0.207 138 K C 1.906 178.496 176.600 -0.016 0.000 1.049 138 K CA 1.860 58.136 56.287 -0.017 0.000 0.931 138 K CB -0.236 32.236 32.500 -0.047 0.000 0.714 138 K HN 0.396 nan 8.250 nan 0.000 0.440 139 E N -0.280 119.898 120.200 -0.036 0.000 2.077 139 E HA -0.098 4.253 4.350 0.002 0.000 0.193 139 E C 1.745 178.357 176.600 0.020 0.000 0.989 139 E CA 1.584 57.914 56.400 -0.116 0.000 0.800 139 E CB -0.293 29.149 29.700 -0.431 0.000 0.746 139 E HN 0.333 nan 8.360 nan 0.000 0.452 140 F N 1.068 120.978 119.950 -0.067 0.000 2.095 140 F HA -0.246 4.282 4.527 0.002 0.000 0.298 140 F C 2.467 178.234 175.800 -0.054 0.000 1.104 140 F CA 1.332 59.306 58.000 -0.042 0.000 1.232 140 F CB -0.145 38.832 39.000 -0.038 0.000 0.987 140 F HN 0.026 nan 8.300 nan 0.000 0.475 141 Q N -0.036 119.841 119.800 0.129 0.000 2.084 141 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 141 Q C 1.701 177.701 176.000 -0.001 0.000 0.978 141 Q CA 1.683 57.512 55.803 0.044 0.000 0.844 141 Q CB -0.235 28.516 28.738 0.022 0.000 0.898 141 Q HN 0.350 nan 8.270 nan 0.000 0.426 142 D N 0.312 120.698 120.400 -0.023 0.000 2.117 142 D HA -0.105 4.535 4.640 0.002 0.000 0.198 142 D C 1.758 178.012 176.300 -0.076 0.000 0.982 142 D CA 1.270 55.239 54.000 -0.050 0.000 0.828 142 D CB -0.256 40.502 40.800 -0.069 0.000 0.967 142 D HN 0.260 nan 8.370 nan 0.000 0.464 143 A N 0.631 123.385 122.820 -0.110 0.000 1.877 143 A HA -0.156 4.165 4.320 0.002 0.000 0.216 143 A C 2.349 179.868 177.584 -0.107 0.000 1.186 143 A CA 1.021 52.961 52.037 -0.161 0.000 0.620 143 A CB -0.768 18.091 19.000 -0.235 0.000 0.822 143 A HN 0.192 nan 8.150 nan 0.000 0.443 144 I N -0.578 119.953 120.570 -0.066 0.000 2.179 144 I HA -0.271 3.900 4.170 0.002 0.000 0.242 144 I C 2.817 178.926 176.117 -0.014 0.000 1.088 144 I CA 1.717 63.001 61.300 -0.028 0.000 1.357 144 I CB -0.261 37.736 38.000 -0.004 0.000 1.051 144 I HN 0.449 nan 8.210 nan 0.000 0.409 145 Q N 1.159 120.950 119.800 -0.015 0.000 2.167 145 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 145 Q C 2.179 178.178 176.000 -0.001 0.000 0.970 145 Q CA 1.630 57.429 55.803 -0.006 0.000 0.855 145 Q CB -0.270 28.463 28.738 -0.008 0.000 0.911 145 Q HN 0.542 nan 8.270 nan 0.000 0.438 146 M N 0.664 120.256 119.600 -0.013 0.000 2.267 146 M HA -0.118 4.363 4.480 0.002 0.000 0.263 146 M C 1.393 177.713 176.300 0.034 0.000 1.063 146 M CA 1.527 56.828 55.300 0.002 0.000 1.090 146 M CB 0.044 32.624 32.600 -0.033 0.000 1.392 146 M HN 0.346 nan 8.290 nan 0.000 0.422 147 I N -3.234 117.355 120.570 0.032 0.000 3.994 147 I HA 0.309 4.479 4.170 0.002 0.000 0.323 147 I C -0.827 175.317 176.117 0.046 0.000 1.501 147 I CA -0.456 60.878 61.300 0.057 0.000 1.112 147 I CB -0.139 37.911 38.000 0.083 0.000 1.254 147 I HN 0.147 nan 8.210 nan 0.000 0.495 148 E N 1.973 122.192 120.200 0.031 0.000 2.197 148 E HA -0.206 4.145 4.350 0.002 0.000 0.184 148 E C 0.478 177.101 176.600 0.038 0.000 1.439 148 E CA 0.337 56.755 56.400 0.029 0.000 0.688 148 E CB -1.051 28.666 29.700 0.030 0.000 1.090 148 E HN 0.717 nan 8.360 nan 0.000 0.341 149 A N 1.209 124.050 122.820 0.035 0.000 2.407 149 A HA 0.091 4.411 4.320 0.002 0.000 0.248 149 A C 0.924 178.539 177.584 0.052 0.000 1.082 149 A CA -0.096 51.971 52.037 0.050 0.000 0.785 149 A CB 0.431 19.453 19.000 0.036 0.000 1.020 149 A HN 0.330 nan 8.150 nan 0.000 0.489 150 D N 0.134 120.590 120.400 0.093 0.000 2.360 150 D HA 0.373 5.014 4.640 0.002 0.000 0.210 150 D C 0.428 176.747 176.300 0.032 0.000 1.047 150 D CA 1.387 55.446 54.000 0.097 0.000 0.854 150 D CB 0.496 41.415 40.800 0.198 0.000 0.936 150 D HN 0.715 nan 8.370 nan 0.000 0.514 151 A N 0.433 123.282 122.820 0.047 0.000 2.601 151 A HA 0.598 4.919 4.320 0.002 0.000 0.291 151 A C -1.820 175.782 177.584 0.030 0.000 1.075 151 A CA -0.659 51.354 52.037 -0.041 0.000 0.671 151 A CB 1.328 20.346 19.000 0.031 0.000 1.277 151 A HN 0.069 nan 8.150 nan 0.000 0.417 152 I N 0.725 121.300 120.570 0.008 0.000 2.465 152 I HA 0.710 4.881 4.170 0.002 0.000 0.291 152 I C 0.157 176.303 176.117 0.048 0.000 1.014 152 I CA -0.684 60.628 61.300 0.019 0.000 1.093 152 I CB 1.618 39.610 38.000 -0.014 0.000 1.267 152 I HN 0.998 nan 8.210 nan 0.000 0.431 153 A N 7.081 129.936 122.820 0.057 0.000 2.301 153 A HA 0.656 4.977 4.320 0.002 0.000 0.298 153 A C -0.927 176.668 177.584 0.019 0.000 1.185 153 A CA -0.404 51.680 52.037 0.079 0.000 0.830 153 A CB 0.973 20.047 19.000 0.123 0.000 1.112 153 A HN 0.496 nan 8.150 nan 0.000 0.508 154 V N 5.575 125.510 119.914 0.035 0.000 2.357 154 V HA 0.279 4.400 4.120 0.002 0.000 0.284 154 V C 0.141 176.244 176.094 0.015 0.000 1.018 154 V CA -0.603 61.682 62.300 -0.025 0.000 0.841 154 V CB 0.934 32.792 31.823 0.059 0.000 0.991 154 V HN 1.019 nan 8.190 nan 0.000 0.437 155 H N 5.197 124.275 119.070 0.013 0.000 2.487 155 H HA 0.652 5.208 4.556 0.001 0.000 0.333 155 H C -1.236 174.132 175.328 0.066 0.000 1.114 155 H CA -0.974 55.085 56.048 0.019 0.000 1.310 155 H CB 1.571 31.311 29.762 -0.037 0.000 1.462 155 H HN 0.452 nan 8.280 nan 0.000 0.516 156 L N 3.618 124.996 121.223 0.259 0.000 2.272 156 L HA 0.164 4.505 4.340 0.002 0.000 0.289 156 L C 0.169 177.148 176.870 0.182 0.000 1.032 156 L CA -0.713 54.283 54.840 0.260 0.000 0.810 156 L CB 0.980 43.131 42.059 0.153 0.000 1.205 156 L HN 0.753 nan 8.230 nan 0.000 0.422 157 N N 2.982 121.818 118.700 0.226 0.000 2.628 157 N HA 0.132 4.872 4.740 0.002 0.000 0.299 157 N C -2.273 173.269 175.510 0.054 0.000 1.834 157 N CA -1.344 51.740 53.050 0.057 0.000 0.871 157 N CB 0.426 38.860 38.487 -0.087 0.000 1.377 157 N HN 0.215 nan 8.380 nan 0.000 0.493 158 P HA -0.081 nan 4.420 nan 0.000 0.218 158 P C 1.291 178.535 177.300 -0.093 0.000 1.149 158 P CA 1.314 64.313 63.100 -0.169 0.000 0.817 158 P CB 0.293 31.662 31.700 -0.551 0.000 0.785 159 A N 0.459 123.263 122.820 -0.027 0.000 1.898 159 A HA -0.216 4.105 4.320 0.002 0.000 0.216 159 A C 2.539 180.201 177.584 0.130 0.000 1.181 159 A CA 1.714 53.776 52.037 0.041 0.000 0.620 159 A CB -1.542 17.562 19.000 0.173 0.000 0.819 159 A HN 0.220 nan 8.150 nan 0.000 0.442 160 Q N -0.180 119.691 119.800 0.118 0.000 2.061 160 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 160 Q C 1.853 177.901 176.000 0.081 0.000 0.984 160 Q CA 1.985 57.873 55.803 0.142 0.000 0.846 160 Q CB -0.200 28.560 28.738 0.037 0.000 0.902 160 Q HN 0.781 nan 8.270 nan 0.000 0.421 161 E N -0.409 119.803 120.200 0.020 0.000 2.106 161 E HA -0.141 4.210 4.350 0.002 0.000 0.192 161 E C 2.114 178.647 176.600 -0.113 0.000 0.984 161 E CA 1.172 57.569 56.400 -0.005 0.000 0.806 161 E CB 0.096 29.825 29.700 0.048 0.000 0.750 161 E HN 0.201 nan 8.360 nan 0.000 0.458 162 V N 0.516 120.277 119.914 -0.254 0.000 2.343 162 V HA -0.230 3.891 4.120 0.002 0.000 0.247 162 V C 1.581 177.257 176.094 -0.697 0.000 1.051 162 V CA 1.697 63.655 62.300 -0.569 0.000 1.036 162 V CB -0.339 30.928 31.823 -0.925 0.000 0.654 162 V HN 0.212 nan 8.190 nan 0.000 0.451 163 F N -0.236 119.603 119.950 -0.184 0.000 2.749 163 F HA 0.194 4.722 4.527 0.001 0.000 0.300 163 F C 1.438 177.164 175.800 -0.124 0.000 1.103 163 F CA -0.480 57.404 58.000 -0.194 0.000 1.342 163 F CB -0.232 38.658 39.000 -0.184 0.000 1.098 163 F HN 0.258 nan 8.300 nan 0.000 0.586 164 Q N 1.739 121.571 119.800 0.053 0.000 2.394 164 Q HA 0.151 4.492 4.340 0.002 0.000 0.248 164 Q C -2.151 173.853 176.000 0.007 0.000 0.992 164 Q CA -1.676 54.169 55.803 0.070 0.000 0.888 164 Q CB 0.669 29.471 28.738 0.107 0.000 1.257 164 Q HN -0.030 nan 8.270 nan 0.000 0.462 165 P HA -0.209 nan 4.420 nan 0.000 0.216 165 P C -0.325 176.985 177.300 0.017 0.000 1.150 165 P CA 1.618 64.721 63.100 0.006 0.000 0.843 165 P CB 0.068 31.783 31.700 0.025 0.000 0.787 166 E N 0.234 120.448 120.200 0.023 0.000 2.183 166 E HA 0.481 4.832 4.350 0.002 0.000 0.271 166 E C 0.425 177.033 176.600 0.014 0.000 0.919 166 E CA -0.674 55.740 56.400 0.025 0.000 0.781 166 E CB 1.478 31.195 29.700 0.029 0.000 1.140 166 E HN 0.178 nan 8.360 nan 0.000 0.402 167 G N 2.653 111.460 108.800 0.012 0.000 2.760 167 G HA2 -0.173 3.788 3.960 0.002 0.000 0.246 167 G HA3 -0.173 3.788 3.960 0.002 0.000 0.246 167 G C -0.970 173.922 174.900 -0.013 0.000 1.359 167 G CA -0.050 45.052 45.100 0.002 0.000 0.861 167 G HN 0.979 nan 8.290 nan 0.000 0.541 168 E N -0.783 119.408 120.200 -0.015 0.000 2.366 168 E HA 0.643 4.994 4.350 0.002 0.000 0.278 168 E C -3.001 173.597 176.600 -0.003 0.000 0.923 168 E CA -2.064 54.321 56.400 -0.026 0.000 0.761 168 E CB 2.677 32.359 29.700 -0.030 0.000 1.231 168 E HN 0.543 nan 8.360 nan 0.000 0.443 169 P HA 0.138 nan 4.420 nan 0.000 0.271 169 P C -0.955 176.419 177.300 0.125 0.000 1.218 169 P CA -0.113 63.067 63.100 0.133 0.000 0.780 169 P CB 0.691 32.512 31.700 0.203 0.000 0.901 170 E N 1.395 121.625 120.200 0.049 0.000 2.283 170 E HA 0.247 4.598 4.350 0.002 0.000 0.258 170 E C -1.271 175.214 176.600 -0.192 0.000 0.893 170 E CA -0.258 56.127 56.400 -0.024 0.000 0.798 170 E CB 1.137 30.783 29.700 -0.090 0.000 1.242 170 E HN 0.424 nan 8.360 nan 0.000 0.414 171 Y N 1.242 121.539 120.300 -0.005 0.000 2.577 171 Y HA 0.163 4.714 4.550 0.001 0.000 0.307 171 Y C -0.198 175.705 175.900 0.005 0.000 0.940 171 Y CA -0.727 57.372 58.100 -0.002 0.000 1.132 171 Y CB 0.700 39.160 38.460 0.001 0.000 1.184 171 Y HN 0.403 nan 8.280 nan 0.000 0.611 172 Q N 0.595 120.447 119.800 0.087 0.000 2.395 172 Q HA 0.085 4.426 4.340 0.002 0.000 0.271 172 Q C 1.572 177.611 176.000 0.065 0.000 1.026 172 Q CA 0.181 56.033 55.803 0.082 0.000 0.900 172 Q CB 0.832 29.618 28.738 0.081 0.000 1.266 172 Q HN 0.668 nan 8.270 nan 0.000 0.430 173 I N -1.048 119.554 120.570 0.053 0.000 2.567 173 I HA -0.247 3.924 4.170 0.002 0.000 0.257 173 I C 1.771 177.858 176.117 -0.051 0.000 1.184 173 I CA 1.147 62.431 61.300 -0.028 0.000 1.451 173 I CB -0.537 37.472 38.000 0.015 0.000 1.089 173 I HN 0.683 nan 8.210 nan 0.000 0.441 174 Y N 2.497 122.764 120.300 -0.055 0.000 2.241 174 Y HA -0.334 4.217 4.550 0.002 0.000 0.286 174 Y C 2.569 178.418 175.900 -0.085 0.000 1.166 174 Y CA 1.591 59.661 58.100 -0.050 0.000 1.203 174 Y CB -0.224 38.218 38.460 -0.030 0.000 0.977 174 Y HN 0.238 nan 8.280 nan 0.000 0.529 175 A N 0.369 123.089 122.820 -0.168 0.000 1.940 175 A HA -0.173 4.148 4.320 0.002 0.000 0.219 175 A C 2.270 179.659 177.584 -0.325 0.000 1.176 175 A CA 1.895 53.788 52.037 -0.240 0.000 0.631 175 A CB -0.970 17.954 19.000 -0.127 0.000 0.814 175 A HN 0.582 nan 8.150 nan 0.000 0.446 176 L N -1.082 119.917 121.223 -0.373 0.000 2.095 176 L HA -0.148 4.193 4.340 0.002 0.000 0.204 176 L C 2.562 179.177 176.870 -0.425 0.000 1.080 176 L CA 1.424 55.951 54.840 -0.522 0.000 0.759 176 L CB -0.722 40.722 42.059 -1.026 0.000 0.914 176 L HN 0.481 nan 8.230 nan 0.000 0.439 177 E N 0.467 120.466 120.200 -0.336 0.000 2.058 177 E HA -0.301 4.050 4.350 0.002 0.000 0.194 177 E C 2.092 178.553 176.600 -0.232 0.000 0.997 177 E CA 1.526 57.868 56.400 -0.097 0.000 0.801 177 E CB -0.056 29.607 29.700 -0.063 0.000 0.746 177 E HN 0.289 nan 8.360 nan 0.000 0.450 178 K N 1.022 121.140 120.400 -0.470 0.000 2.026 178 K HA -0.118 4.203 4.320 0.002 0.000 0.208 178 K C 2.145 178.546 176.600 -0.332 0.000 1.048 178 K CA 0.849 56.868 56.287 -0.447 0.000 0.929 178 K CB -0.167 31.959 32.500 -0.623 0.000 0.713 178 K HN 0.071 nan 8.250 nan 0.000 0.439 179 L N 0.977 122.016 121.223 -0.307 0.000 2.042 179 L HA -0.241 4.099 4.340 0.002 0.000 0.210 179 L C 2.759 179.513 176.870 -0.194 0.000 1.076 179 L CA 1.565 56.244 54.840 -0.268 0.000 0.749 179 L CB -0.390 41.563 42.059 -0.176 0.000 0.893 179 L HN 0.353 nan 8.230 nan 0.000 0.432 180 R N -0.053 120.382 120.500 -0.108 0.000 2.091 180 R HA -0.201 4.139 4.340 0.002 0.000 0.238 180 R C 1.720 177.968 176.300 -0.087 0.000 1.136 180 R CA 2.025 58.102 56.100 -0.039 0.000 0.959 180 R CB -0.256 30.097 30.300 0.088 0.000 0.856 180 R HN 0.432 nan 8.270 nan 0.000 0.437 181 D N 0.560 120.890 120.400 -0.117 0.000 2.097 181 D HA -0.128 4.512 4.640 0.002 0.000 0.197 181 D C 2.006 178.216 176.300 -0.150 0.000 0.984 181 D CA 1.199 55.127 54.000 -0.119 0.000 0.826 181 D CB -0.231 40.497 40.800 -0.120 0.000 0.973 181 D HN 0.312 nan 8.370 nan 0.000 0.460 182 I N 1.307 121.742 120.570 -0.226 0.000 2.208 182 I HA -0.270 3.901 4.170 0.002 0.000 0.245 182 I C 2.380 178.376 176.117 -0.201 0.000 1.097 182 I CA 1.275 62.405 61.300 -0.283 0.000 1.363 182 I CB -0.316 37.349 38.000 -0.559 0.000 1.051 182 I HN 0.002 nan 8.210 nan 0.000 0.413 183 S N 0.375 115.973 115.700 -0.170 0.000 2.469 183 S HA -0.146 4.325 4.470 0.002 0.000 0.238 183 S C 1.889 176.432 174.600 -0.095 0.000 0.998 183 S CA 0.797 58.928 58.200 -0.116 0.000 0.957 183 S CB -0.169 62.973 63.200 -0.096 0.000 0.764 183 S HN 0.236 nan 8.310 nan 0.000 0.514 184 K N 1.660 122.004 120.400 -0.094 0.000 2.167 184 K HA 0.125 4.446 4.320 0.002 0.000 0.203 184 K C 1.897 178.455 176.600 -0.069 0.000 1.052 184 K CA 1.098 57.340 56.287 -0.075 0.000 0.956 184 K CB -0.226 32.233 32.500 -0.070 0.000 0.735 184 K HN 0.662 nan 8.250 nan 0.000 0.451 185 E N -0.143 120.012 120.200 -0.076 0.000 2.474 185 E HA 0.030 4.381 4.350 0.002 0.000 0.195 185 E C -0.104 176.463 176.600 -0.055 0.000 1.039 185 E CA -0.179 56.184 56.400 -0.062 0.000 0.881 185 E CB 0.183 29.843 29.700 -0.066 0.000 0.970 185 E HN -0.002 nan 8.360 nan 0.000 0.486 186 L N 2.041 123.228 121.223 -0.060 0.000 2.334 186 L HA 0.091 4.432 4.340 0.002 0.000 0.277 186 L C 1.160 177.999 176.870 -0.050 0.000 1.075 186 L CA 0.035 54.849 54.840 -0.043 0.000 0.804 186 L CB 1.658 43.697 42.059 -0.035 0.000 1.174 186 L HN -0.100 nan 8.230 nan 0.000 0.438 187 S N 1.307 116.981 115.700 -0.042 0.000 2.575 187 S HA 0.203 4.674 4.470 0.002 0.000 0.215 187 S C 0.194 174.749 174.600 -0.074 0.000 0.966 187 S CA 0.095 58.264 58.200 -0.051 0.000 0.911 187 S CB -0.445 62.734 63.200 -0.035 0.000 0.780 187 S HN 0.408 nan 8.310 nan 0.000 0.514 188 V N -2.066 117.795 119.914 -0.089 0.000 3.001 188 V HA 0.759 4.880 4.120 0.002 0.000 0.314 188 V C -3.181 172.785 176.094 -0.213 0.000 1.099 188 V CA -2.902 59.307 62.300 -0.151 0.000 0.989 188 V CB 1.194 32.951 31.823 -0.110 0.000 1.040 188 V HN -0.070 nan 8.190 nan 0.000 0.434 189 P HA 0.482 nan 4.420 nan 0.000 0.272 189 P C -0.725 176.413 177.300 -0.270 0.000 1.230 189 P CA -0.130 62.710 63.100 -0.434 0.000 0.788 189 P CB 0.512 31.663 31.700 -0.916 0.000 0.949 190 I N 1.813 122.291 120.570 -0.152 0.000 2.336 190 I HA 0.314 4.485 4.170 0.002 0.000 0.292 190 I C 0.278 176.378 176.117 -0.028 0.000 0.991 190 I CA -0.514 60.759 61.300 -0.045 0.000 1.227 190 I CB 0.669 38.668 38.000 -0.001 0.000 1.366 190 I HN 0.104 nan 8.210 nan 0.000 0.466 191 I N 6.598 127.194 120.570 0.043 0.000 2.377 191 I HA 0.336 4.507 4.170 0.002 0.000 0.293 191 I C -0.434 175.709 176.117 0.043 0.000 0.987 191 I CA -0.855 60.487 61.300 0.070 0.000 1.185 191 I CB 1.661 39.781 38.000 0.200 0.000 1.341 191 I HN 0.162 nan 8.210 nan 0.000 0.455 192 V N 6.827 126.733 119.914 -0.014 0.000 2.394 192 V HA 0.359 4.480 4.120 0.002 0.000 0.282 192 V C 0.051 176.234 176.094 0.148 0.000 1.031 192 V CA -0.591 61.750 62.300 0.069 0.000 0.881 192 V CB 1.222 33.092 31.823 0.078 0.000 0.982 192 V HN 0.775 nan 8.190 nan 0.000 0.451 193 K N 3.505 123.997 120.400 0.153 0.000 2.328 193 K HA 0.712 5.033 4.320 0.002 0.000 0.246 193 K C -0.514 176.173 176.600 0.145 0.000 0.955 193 K CA -0.873 55.507 56.287 0.156 0.000 0.817 193 K CB 2.724 35.307 32.500 0.139 0.000 1.208 193 K HN 0.396 nan 8.250 nan 0.000 0.432 194 E N 0.544 120.813 120.200 0.116 0.000 2.790 194 E HA 0.268 4.618 4.350 0.002 0.000 0.256 194 E C -0.457 176.163 176.600 0.033 0.000 1.246 194 E CA -0.463 55.986 56.400 0.082 0.000 1.041 194 E CB 1.392 31.135 29.700 0.072 0.000 1.272 194 E HN 0.682 nan 8.360 nan 0.000 0.603 195 S N -0.814 114.877 115.700 -0.015 0.000 2.825 195 S HA 0.382 4.853 4.470 0.002 0.000 0.242 195 S C 0.367 174.967 174.600 0.000 0.000 0.980 195 S CA 0.127 58.250 58.200 -0.127 0.000 1.107 195 S CB 0.914 63.890 63.200 -0.374 0.000 1.172 195 S HN 0.688 nan 8.310 nan 0.000 0.483 196 G N 2.044 110.903 108.800 0.099 0.000 2.205 196 G HA2 -0.169 3.792 3.960 0.002 0.000 0.180 196 G HA3 -0.169 3.792 3.960 0.002 0.000 0.180 196 G C 0.350 175.326 174.900 0.126 0.000 1.004 196 G CA -0.191 45.014 45.100 0.175 0.000 0.670 196 G HN 0.481 nan 8.290 nan 0.000 0.496 197 N N 0.724 119.487 118.700 0.105 0.000 2.159 197 N HA 0.402 5.143 4.740 0.002 0.000 0.217 197 N C 0.939 176.474 175.510 0.042 0.000 1.223 197 N CA 1.028 54.145 53.050 0.111 0.000 0.896 197 N CB 1.824 40.448 38.487 0.228 0.000 1.064 197 N HN 1.501 nan 8.380 nan 0.000 0.518 198 G N 1.689 110.503 108.800 0.024 0.000 2.712 198 G HA2 -0.195 3.766 3.960 0.002 0.000 0.686 198 G HA3 -0.195 3.766 3.960 0.002 0.000 0.686 198 G C -0.846 174.060 174.900 0.011 0.000 1.321 198 G CA -0.768 44.323 45.100 -0.015 0.000 0.813 198 G HN 0.123 nan 8.290 nan 0.000 0.599 199 I N 1.833 122.404 120.570 0.001 0.000 2.339 199 I HA 0.436 4.607 4.170 0.002 0.000 0.290 199 I C 1.079 177.191 176.117 -0.008 0.000 0.994 199 I CA -0.445 60.863 61.300 0.013 0.000 1.191 199 I CB 1.684 39.697 38.000 0.023 0.000 1.343 199 I HN 0.821 nan 8.210 nan 0.000 0.458 200 S N 6.000 121.712 115.700 0.021 0.000 2.669 200 S HA 0.317 4.788 4.470 0.002 0.000 0.270 200 S C 1.209 175.818 174.600 0.015 0.000 1.225 200 S CA -0.853 57.375 58.200 0.046 0.000 0.991 200 S CB 1.305 64.548 63.200 0.072 0.000 0.987 200 S HN 0.812 nan 8.310 nan 0.000 0.552 201 M N -0.583 119.043 119.600 0.043 0.000 2.202 201 M HA -0.090 4.391 4.480 0.002 0.000 0.262 201 M C 1.256 177.576 176.300 0.033 0.000 1.063 201 M CA 1.895 57.213 55.300 0.030 0.000 1.097 201 M CB -0.981 31.666 32.600 0.079 0.000 1.382 201 M HN 0.654 nan 8.290 nan 0.000 0.413 202 E N 1.153 121.384 120.200 0.052 0.000 2.072 202 E HA -0.083 4.268 4.350 0.002 0.000 0.191 202 E C 2.056 178.703 176.600 0.079 0.000 0.985 202 E CA 2.091 58.531 56.400 0.066 0.000 0.801 202 E CB -0.556 29.184 29.700 0.067 0.000 0.750 202 E HN 0.539 nan 8.360 nan 0.000 0.452 203 T N 0.419 115.015 114.554 0.070 0.000 2.737 203 T HA -0.103 4.248 4.350 0.002 0.000 0.265 203 T C 1.940 176.703 174.700 0.106 0.000 1.038 203 T CA 1.232 63.387 62.100 0.092 0.000 1.144 203 T CB -0.366 68.551 68.868 0.082 0.000 0.866 203 T HN 0.275 nan 8.240 nan 0.000 0.434 204 A N 1.926 124.741 122.820 -0.007 0.000 1.865 204 A HA -0.168 4.153 4.320 0.002 0.000 0.217 204 A C 2.243 179.859 177.584 0.053 0.000 1.191 204 A CA 1.791 53.725 52.037 -0.172 0.000 0.623 204 A CB -0.488 18.216 19.000 -0.493 0.000 0.826 204 A HN 0.467 nan 8.150 nan 0.000 0.444 205 K N -0.944 119.497 120.400 0.068 0.000 2.057 205 K HA -0.109 4.212 4.320 0.002 0.000 0.207 205 K C 1.930 178.681 176.600 0.252 0.000 1.049 205 K CA 1.331 57.715 56.287 0.161 0.000 0.931 205 K CB -0.389 32.174 32.500 0.104 0.000 0.714 205 K HN 0.378 nan 8.250 nan 0.000 0.440 206 L N 1.522 122.877 121.223 0.221 0.000 2.012 206 L HA -0.178 4.163 4.340 0.002 0.000 0.210 206 L C 1.898 178.989 176.870 0.369 0.000 1.073 206 L CA 1.604 56.608 54.840 0.273 0.000 0.748 206 L CB -0.362 41.825 42.059 0.214 0.000 0.891 206 L HN 0.133 nan 8.230 nan 0.000 0.431 207 L N -2.000 119.436 121.223 0.355 0.000 2.046 207 L HA -0.260 4.081 4.340 0.002 0.000 0.208 207 L C 2.511 179.638 176.870 0.429 0.000 1.077 207 L CA 1.577 56.651 54.840 0.390 0.000 0.747 207 L CB -0.865 41.484 42.059 0.483 0.000 0.896 207 L HN 0.338 nan 8.230 nan 0.000 0.432 208 Y N 1.014 121.530 120.300 0.361 0.000 2.224 208 Y HA -0.306 4.245 4.550 0.001 0.000 0.289 208 Y C 2.941 178.940 175.900 0.165 0.000 1.146 208 Y CA 1.495 59.766 58.100 0.284 0.000 1.182 208 Y CB -0.295 38.328 38.460 0.272 0.000 0.983 208 Y HN 0.277 nan 8.280 nan 0.000 0.524 209 S N -1.372 114.423 115.700 0.159 0.000 2.442 209 S HA -0.229 4.242 4.470 0.002 0.000 0.236 209 S C 1.239 175.713 174.600 -0.210 0.000 1.007 209 S CA 1.176 59.345 58.200 -0.051 0.000 0.965 209 S CB -0.988 62.210 63.200 -0.003 0.000 0.773 209 S HN 0.535 nan 8.310 nan 0.000 0.504 210 Y N 1.541 121.823 120.300 -0.030 0.000 2.524 210 Y HA 0.452 5.002 4.550 0.001 0.000 0.266 210 Y C 1.792 177.638 175.900 -0.090 0.000 1.180 210 Y CA -0.207 57.863 58.100 -0.051 0.000 1.244 210 Y CB 0.240 38.687 38.460 -0.021 0.000 1.125 210 Y HN 0.419 nan 8.280 nan 0.000 0.524 211 G N 0.019 108.782 108.800 -0.060 0.000 2.157 211 G HA2 -0.230 3.731 3.960 0.002 0.000 0.239 211 G HA3 -0.230 3.731 3.960 0.002 0.000 0.239 211 G C -0.096 174.768 174.900 -0.061 0.000 0.982 211 G CA -0.282 44.750 45.100 -0.114 0.000 0.650 211 G HN 0.095 nan 8.290 nan 0.000 0.527 212 I N 0.507 121.085 120.570 0.013 0.000 2.416 212 I HA 0.360 4.531 4.170 0.002 0.000 0.288 212 I C 1.058 177.175 176.117 0.000 0.000 1.051 212 I CA 0.271 61.543 61.300 -0.047 0.000 1.375 212 I CB 1.227 39.176 38.000 -0.086 0.000 1.407 212 I HN 0.128 nan 8.210 nan 0.000 0.516 213 K N 3.579 123.930 120.400 -0.082 0.000 2.440 213 K HA 0.212 4.533 4.320 0.002 0.000 0.207 213 K C -0.228 176.365 176.600 -0.011 0.000 1.112 213 K CA -0.012 56.355 56.287 0.134 0.000 1.036 213 K CB 0.642 33.270 32.500 0.213 0.000 0.935 213 K HN 0.511 nan 8.250 nan 0.000 0.564 214 N N 0.824 119.359 118.700 -0.276 0.000 2.392 214 N HA 0.332 5.073 4.740 0.002 0.000 0.283 214 N C -1.166 174.069 175.510 -0.459 0.000 1.003 214 N CA -0.169 52.839 53.050 -0.070 0.000 0.892 214 N CB 1.174 39.820 38.487 0.265 0.000 1.193 214 N HN -0.132 nan 8.380 nan 0.000 0.487 215 F N -0.092 119.928 119.950 0.116 0.000 2.576 215 F HA 0.285 4.813 4.527 0.002 0.000 0.313 215 F C 0.096 175.908 175.800 0.019 0.000 1.078 215 F CA -0.975 57.068 58.000 0.072 0.000 0.921 215 F CB 2.049 41.082 39.000 0.055 0.000 1.232 215 F HN 0.210 nan 8.300 nan 0.000 0.459 216 D N 0.628 121.164 120.400 0.226 0.000 2.471 216 D HA 0.185 4.826 4.640 0.002 0.000 0.245 216 D C 0.866 177.242 176.300 0.126 0.000 1.116 216 D CA -0.350 53.731 54.000 0.136 0.000 0.853 216 D CB 1.644 42.521 40.800 0.129 0.000 1.123 216 D HN 0.618 nan 8.370 nan 0.000 0.540 217 T N 0.784 115.385 114.554 0.078 0.000 2.720 217 T HA -0.159 4.192 4.350 0.002 0.000 0.268 217 T C 1.216 175.940 174.700 0.039 0.000 1.037 217 T CA 1.136 63.263 62.100 0.044 0.000 1.144 217 T CB -0.537 68.329 68.868 -0.004 0.000 0.864 217 T HN 0.473 nan 8.240 nan 0.000 0.444 218 S N 1.407 117.132 115.700 0.042 0.000 3.378 218 S HA -0.070 4.401 4.470 0.002 0.000 0.365 218 S C 0.624 175.239 174.600 0.025 0.000 0.951 218 S CA 0.239 58.466 58.200 0.044 0.000 1.274 218 S CB -1.708 61.526 63.200 0.058 0.000 0.915 218 S HN 1.146 nan 8.310 nan 0.000 0.513 219 G N 1.201 109.993 108.800 -0.014 0.000 2.621 219 G HA2 0.481 4.442 3.960 0.002 0.000 0.271 219 G HA3 0.481 4.442 3.960 0.002 0.000 0.271 219 G C -0.029 174.843 174.900 -0.046 0.000 1.236 219 G CA -0.272 44.791 45.100 -0.062 0.000 0.958 219 G HN 0.896 nan 8.290 nan 0.000 0.512 220 Q N -1.649 118.096 119.800 -0.091 0.000 2.443 220 Q HA 0.514 4.855 4.340 0.002 0.000 0.232 220 Q C 0.807 176.758 176.000 -0.080 0.000 1.026 220 Q CA 0.059 55.825 55.803 -0.062 0.000 0.924 220 Q CB 1.123 29.812 28.738 -0.082 0.000 1.256 220 Q HN 1.444 nan 8.270 nan 0.000 0.519 221 G N -0.033 108.743 108.800 -0.040 0.000 2.284 221 G HA2 -0.138 3.823 3.960 0.002 0.000 0.201 221 G HA3 -0.138 3.823 3.960 0.002 0.000 0.201 221 G C 0.255 175.147 174.900 -0.013 0.000 0.998 221 G CA -0.239 44.844 45.100 -0.028 0.000 0.651 221 G HN 1.043 nan 8.290 nan 0.000 0.489 222 G N -0.302 108.495 108.800 -0.005 0.000 3.134 222 G HA2 0.512 4.473 3.960 0.002 0.000 0.158 222 G HA3 0.512 4.473 3.960 0.002 0.000 0.158 222 G C 0.191 175.080 174.900 -0.018 0.000 1.334 222 G CA 0.574 45.674 45.100 -0.001 0.000 1.001 222 G HN 0.668 nan 8.290 nan 0.000 0.600 223 T N 0.907 115.450 114.554 -0.018 0.000 2.822 223 T HA 0.025 4.376 4.350 0.002 0.000 0.288 223 T C 0.304 174.946 174.700 -0.097 0.000 0.991 223 T CA 0.668 62.703 62.100 -0.107 0.000 1.176 223 T CB -0.203 68.610 68.868 -0.092 0.000 0.951 223 T HN 0.434 nan 8.240 nan 0.000 0.526 224 N N 2.348 120.936 118.700 -0.186 0.000 2.558 224 N HA 0.190 4.931 4.740 0.002 0.000 0.233 224 N C 0.454 175.845 175.510 -0.199 0.000 1.038 224 N CA -0.651 52.336 53.050 -0.105 0.000 0.934 224 N CB 0.345 38.786 38.487 -0.076 0.000 1.175 224 N HN 0.664 nan 8.380 nan 0.000 0.512 225 W N 2.796 124.078 121.300 -0.030 0.000 2.425 225 W HA 0.027 4.688 4.660 0.001 0.000 0.277 225 W C 1.579 178.085 176.519 -0.022 0.000 1.231 225 W CA 0.170 57.489 57.345 -0.044 0.000 1.248 225 W CB 0.041 29.467 29.460 -0.058 0.000 1.117 225 W HN 0.571 nan 8.180 nan 0.000 0.568 226 I N -0.050 120.617 120.570 0.161 0.000 2.226 226 I HA -0.317 3.854 4.170 0.002 0.000 0.245 226 I C 2.574 178.654 176.117 -0.061 0.000 1.100 226 I CA 1.399 62.715 61.300 0.028 0.000 1.374 226 I CB -0.902 37.055 38.000 -0.071 0.000 1.057 226 I HN -0.051 nan 8.210 nan 0.000 0.413 227 A N 1.058 123.834 122.820 -0.073 0.000 1.877 227 A HA -0.177 4.144 4.320 0.002 0.000 0.216 227 A C 2.301 179.823 177.584 -0.103 0.000 1.186 227 A CA 1.503 53.481 52.037 -0.098 0.000 0.620 227 A CB -0.840 18.096 19.000 -0.107 0.000 0.822 227 A HN 0.367 nan 8.150 nan 0.000 0.443 228 I N -0.256 120.220 120.570 -0.157 0.000 2.163 228 I HA -0.246 3.925 4.170 0.002 0.000 0.243 228 I C 2.422 178.541 176.117 0.004 0.000 1.085 228 I CA 1.416 62.621 61.300 -0.158 0.000 1.347 228 I CB -0.305 37.439 38.000 -0.425 0.000 1.044 228 I HN 0.287 nan 8.210 nan 0.000 0.408 229 E N 0.193 120.438 120.200 0.075 0.000 2.106 229 E HA -0.228 4.123 4.350 0.002 0.000 0.192 229 E C 2.053 178.680 176.600 0.044 0.000 0.984 229 E CA 1.032 57.505 56.400 0.121 0.000 0.806 229 E CB -0.413 29.399 29.700 0.187 0.000 0.750 229 E HN 0.514 nan 8.360 nan 0.000 0.458 230 M N 0.398 119.989 119.600 -0.015 0.000 2.082 230 M HA -0.205 4.276 4.480 0.002 0.000 0.258 230 M C 2.133 178.419 176.300 -0.024 0.000 1.069 230 M CA 1.557 56.830 55.300 -0.045 0.000 1.102 230 M CB -0.129 32.421 32.600 -0.083 0.000 1.336 230 M HN 0.031 nan 8.290 nan 0.000 0.404 231 I N -0.248 120.309 120.570 -0.022 0.000 2.226 231 I HA -0.318 3.853 4.170 0.002 0.000 0.245 231 I C 2.514 178.632 176.117 0.002 0.000 1.100 231 I CA 1.341 62.632 61.300 -0.015 0.000 1.374 231 I CB -0.418 37.566 38.000 -0.027 0.000 1.057 231 I HN 0.329 nan 8.210 nan 0.000 0.413 232 R N 0.567 121.078 120.500 0.019 0.000 2.091 232 R HA -0.181 4.160 4.340 0.002 0.000 0.238 232 R C 1.919 178.229 176.300 0.018 0.000 1.136 232 R CA 1.694 57.809 56.100 0.025 0.000 0.959 232 R CB -0.416 29.917 30.300 0.055 0.000 0.856 232 R HN 0.383 nan 8.270 nan 0.000 0.437 233 D N 0.688 121.094 120.400 0.011 0.000 2.097 233 D HA -0.142 4.499 4.640 0.002 0.000 0.195 233 D C 1.951 178.254 176.300 0.006 0.000 0.989 233 D CA 1.124 55.123 54.000 -0.003 0.000 0.827 233 D CB -0.244 40.536 40.800 -0.034 0.000 0.966 233 D HN 0.197 nan 8.370 nan 0.000 0.456 234 I N 0.579 121.150 120.570 0.003 0.000 2.163 234 I HA -0.293 3.878 4.170 0.002 0.000 0.243 234 I C 2.522 178.648 176.117 0.015 0.000 1.085 234 I CA 1.111 62.417 61.300 0.009 0.000 1.347 234 I CB -0.133 37.868 38.000 0.002 0.000 1.044 234 I HN -0.105 nan 8.210 nan 0.000 0.408 235 R N 0.718 121.225 120.500 0.012 0.000 2.117 235 R HA -0.173 4.168 4.340 0.002 0.000 0.243 235 R C 1.865 178.176 176.300 0.018 0.000 1.143 235 R CA 1.424 57.532 56.100 0.013 0.000 0.968 235 R CB -0.221 30.085 30.300 0.010 0.000 0.863 235 R HN 0.469 nan 8.270 nan 0.000 0.444 236 R N -0.803 119.711 120.500 0.023 0.000 2.466 236 R HA 0.211 4.551 4.340 0.002 0.000 0.279 236 R C 0.497 176.824 176.300 0.046 0.000 0.976 236 R CA 0.558 56.677 56.100 0.032 0.000 1.081 236 R CB 0.312 30.631 30.300 0.031 0.000 1.215 236 R HN 0.158 nan 8.270 nan 0.000 0.546 237 G N 1.933 110.760 108.800 0.045 0.000 2.296 237 G HA2 -0.359 3.602 3.960 0.002 0.000 0.282 237 G HA3 -0.359 3.602 3.960 0.002 0.000 0.282 237 G C -0.287 174.671 174.900 0.097 0.000 1.014 237 G CA 0.509 45.647 45.100 0.062 0.000 0.812 237 G HN 0.601 nan 8.290 nan 0.000 0.508 238 N N 0.528 119.278 118.700 0.085 0.000 2.513 238 N HA 0.093 4.834 4.740 0.002 0.000 0.268 238 N C 1.862 177.426 175.510 0.090 0.000 1.180 238 N CA 0.067 53.184 53.050 0.112 0.000 0.948 238 N CB 0.225 38.728 38.487 0.028 0.000 1.083 238 N HN 0.423 nan 8.380 nan 0.000 0.455 239 W N 5.140 126.460 121.300 0.033 0.000 2.342 239 W HA -0.099 4.562 4.660 0.002 0.000 0.297 239 W C 0.849 177.401 176.519 0.054 0.000 1.213 239 W CA 0.431 57.799 57.345 0.037 0.000 1.251 239 W CB -0.740 28.738 29.460 0.030 0.000 1.136 239 W HN 0.511 nan 8.180 nan 0.000 0.526 240 K N 1.127 121.048 120.400 -0.798 0.000 2.360 240 K HA -0.087 4.234 4.320 0.002 0.000 0.201 240 K C 2.481 178.962 176.600 -0.199 0.000 1.046 240 K CA 1.516 57.420 56.287 -0.638 0.000 0.940 240 K CB -0.429 31.678 32.500 -0.654 0.000 0.748 240 K HN 0.174 nan 8.250 nan 0.000 0.465 241 A N 2.518 125.266 122.820 -0.121 0.000 1.892 241 A HA -0.260 4.061 4.320 0.002 0.000 0.218 241 A C 2.048 179.607 177.584 -0.042 0.000 1.188 241 A CA 2.054 54.056 52.037 -0.058 0.000 0.631 241 A CB -0.439 18.548 19.000 -0.022 0.000 0.822 241 A HN 0.557 nan 8.150 nan 0.000 0.447 242 E N -0.829 119.368 120.200 -0.005 0.000 2.299 242 E HA -0.028 4.323 4.350 0.002 0.000 0.193 242 E C 1.838 178.461 176.600 0.039 0.000 0.998 242 E CA 1.089 57.502 56.400 0.021 0.000 0.851 242 E CB -0.310 29.421 29.700 0.052 0.000 0.795 242 E HN 0.453 nan 8.360 nan 0.000 0.492 243 S N 1.487 117.215 115.700 0.047 0.000 2.368 243 S HA -0.036 4.435 4.470 0.002 0.000 0.224 243 S C 2.200 176.836 174.600 0.059 0.000 1.029 243 S CA 0.985 59.266 58.200 0.135 0.000 0.988 243 S CB -0.192 63.100 63.200 0.153 0.000 0.838 243 S HN 0.502 nan 8.310 nan 0.000 0.462 244 A N 1.893 124.598 122.820 -0.192 0.000 1.908 244 A HA -0.197 4.124 4.320 0.002 0.000 0.218 244 A C 2.010 179.404 177.584 -0.316 0.000 1.181 244 A CA 1.941 53.584 52.037 -0.655 0.000 0.627 244 A CB -0.602 18.124 19.000 -0.457 0.000 0.818 244 A HN 0.467 nan 8.150 nan 0.000 0.445 245 K N -0.215 120.105 120.400 -0.134 0.000 2.113 245 K HA -0.213 4.107 4.320 0.002 0.000 0.208 245 K C 1.613 178.194 176.600 -0.033 0.000 1.047 245 K CA 1.875 58.122 56.287 -0.067 0.000 0.928 245 K CB -0.306 32.175 32.500 -0.033 0.000 0.716 245 K HN 0.663 nan 8.250 nan 0.000 0.446 246 N N -0.901 117.806 118.700 0.012 0.000 2.381 246 N HA -0.091 4.650 4.740 0.002 0.000 0.182 246 N C 0.544 175.983 175.510 -0.118 0.000 1.025 246 N CA 0.708 53.746 53.050 -0.020 0.000 0.888 246 N CB 0.080 38.578 38.487 0.018 0.000 0.965 246 N HN 0.087 nan 8.380 nan 0.000 0.438 247 F N 0.210 120.068 119.950 -0.153 0.000 2.641 247 F HA 0.303 4.830 4.527 0.001 0.000 0.302 247 F C 1.241 177.010 175.800 -0.052 0.000 1.098 247 F CA -0.207 57.735 58.000 -0.097 0.000 1.318 247 F CB 0.011 38.814 39.000 -0.328 0.000 1.035 247 F HN -0.023 nan 8.300 nan 0.000 0.551 248 L N 0.477 121.722 121.223 0.037 0.000 2.189 248 L HA -0.221 4.120 4.340 0.002 0.000 0.214 248 L C 1.489 178.402 176.870 0.072 0.000 1.097 248 L CA 1.497 56.350 54.840 0.023 0.000 0.764 248 L CB -0.355 41.695 42.059 -0.015 0.000 0.900 248 L HN 0.228 nan 8.230 nan 0.000 0.436 249 D N -2.470 117.987 120.400 0.093 0.000 2.463 249 D HA -0.090 4.551 4.640 0.002 0.000 0.224 249 D C 0.289 176.666 176.300 0.128 0.000 1.174 249 D CA -0.462 53.585 54.000 0.079 0.000 0.829 249 D CB -0.306 40.519 40.800 0.040 0.000 0.993 249 D HN 0.162 nan 8.370 nan 0.000 0.497 250 W N 1.803 123.128 121.300 0.041 0.000 2.216 250 W HA 0.404 5.064 4.660 0.001 0.000 0.326 250 W C 0.251 176.816 176.519 0.076 0.000 1.319 250 W CA 1.682 59.087 57.345 0.101 0.000 1.213 250 W CB 0.936 30.563 29.460 0.277 0.000 1.171 250 W HN 0.247 nan 8.180 nan 0.000 0.557 251 G N 2.490 111.032 108.800 -0.429 0.000 2.347 251 G HA2 0.030 3.991 3.960 0.002 0.000 0.477 251 G HA3 0.030 3.991 3.960 0.002 0.000 0.477 251 G C -2.097 172.648 174.900 -0.259 0.000 1.349 251 G CA -1.077 43.881 45.100 -0.236 0.000 1.000 251 G HN 0.521 nan 8.290 nan 0.000 0.605 252 V N 1.996 121.785 119.914 -0.209 0.000 2.406 252 V HA 0.429 4.550 4.120 0.002 0.000 0.272 252 V C -1.692 174.111 176.094 -0.486 0.000 1.043 252 V CA -1.132 60.958 62.300 -0.350 0.000 0.915 252 V CB 1.369 33.076 31.823 -0.194 0.000 0.988 252 V HN 0.593 nan 8.190 nan 0.000 0.466 253 P HA 0.079 nan 4.420 nan 0.000 0.267 253 P C 1.157 178.160 177.300 -0.494 0.000 1.200 253 P CA 0.255 62.915 63.100 -0.735 0.000 0.772 253 P CB 0.473 31.341 31.700 -1.386 0.000 0.855 254 T N 2.022 116.406 114.554 -0.282 0.000 2.653 254 T HA -0.267 4.084 4.350 0.002 0.000 0.268 254 T C 1.753 176.348 174.700 -0.175 0.000 1.035 254 T CA 2.258 64.254 62.100 -0.174 0.000 1.154 254 T CB -0.705 68.109 68.868 -0.091 0.000 0.862 254 T HN 0.481 nan 8.240 nan 0.000 0.441 255 A N 1.296 124.015 122.820 -0.167 0.000 1.902 255 A HA 0.166 4.487 4.320 0.002 0.000 0.217 255 A C 2.660 180.125 177.584 -0.199 0.000 1.181 255 A CA 1.871 53.837 52.037 -0.119 0.000 0.623 255 A CB -1.110 17.871 19.000 -0.032 0.000 0.818 255 A HN 0.525 nan 8.150 nan 0.000 0.443 256 A N -0.928 121.664 122.820 -0.381 0.000 1.933 256 A HA -0.097 4.224 4.320 0.002 0.000 0.218 256 A C 2.471 179.842 177.584 -0.354 0.000 1.175 256 A CA 2.137 53.839 52.037 -0.559 0.000 0.628 256 A CB -0.882 17.287 19.000 -1.386 0.000 0.814 256 A HN 0.542 nan 8.150 nan 0.000 0.444 257 S N -0.502 115.014 115.700 -0.308 0.000 2.368 257 S HA -0.099 4.372 4.470 0.002 0.000 0.224 257 S C 1.889 176.435 174.600 -0.091 0.000 1.029 257 S CA 1.272 59.374 58.200 -0.165 0.000 0.988 257 S CB -0.533 62.578 63.200 -0.148 0.000 0.838 257 S HN 0.490 nan 8.310 nan 0.000 0.462 258 I N 1.294 121.816 120.570 -0.080 0.000 2.127 258 I HA -0.261 3.910 4.170 0.002 0.000 0.241 258 I C 2.596 178.736 176.117 0.038 0.000 1.075 258 I CA 1.626 62.915 61.300 -0.018 0.000 1.334 258 I CB -0.382 37.614 38.000 -0.007 0.000 1.040 258 I HN 0.363 nan 8.210 nan 0.000 0.405 259 M N -0.088 119.503 119.600 -0.015 0.000 2.080 259 M HA -0.239 4.242 4.480 0.002 0.000 0.260 259 M C 2.249 178.597 176.300 0.081 0.000 1.068 259 M CA 1.846 57.126 55.300 -0.035 0.000 1.109 259 M CB -0.596 31.785 32.600 -0.366 0.000 1.342 259 M HN 0.205 nan 8.290 nan 0.000 0.405 260 E N -0.144 120.069 120.200 0.022 0.000 2.077 260 E HA -0.163 4.188 4.350 0.002 0.000 0.193 260 E C 2.090 178.725 176.600 0.060 0.000 0.989 260 E CA 1.491 57.936 56.400 0.075 0.000 0.800 260 E CB -0.176 29.566 29.700 0.071 0.000 0.746 260 E HN 0.368 nan 8.360 nan 0.000 0.452 261 V N 1.016 120.919 119.914 -0.018 0.000 2.407 261 V HA -0.188 3.933 4.120 0.002 0.000 0.245 261 V C 2.376 178.438 176.094 -0.054 0.000 1.041 261 V CA 1.691 63.910 62.300 -0.135 0.000 1.040 261 V CB -0.442 31.236 31.823 -0.242 0.000 0.671 261 V HN 0.099 nan 8.190 nan 0.000 0.455 262 R N -0.389 120.150 120.500 0.065 0.000 2.081 262 R HA -0.197 4.143 4.340 0.002 0.000 0.235 262 R C 2.263 178.637 176.300 0.125 0.000 1.131 262 R CA 1.831 57.986 56.100 0.091 0.000 0.960 262 R CB -0.756 29.634 30.300 0.150 0.000 0.856 262 R HN 0.539 nan 8.270 nan 0.000 0.436 263 Y N 0.529 120.911 120.300 0.137 0.000 2.145 263 Y HA -0.174 4.377 4.550 0.001 0.000 0.286 263 Y C 2.405 178.311 175.900 0.010 0.000 1.145 263 Y CA 2.070 60.245 58.100 0.125 0.000 1.148 263 Y CB -0.266 38.314 38.460 0.200 0.000 0.981 263 Y HN 0.306 nan 8.280 nan 0.000 0.507 264 S N -1.256 114.472 115.700 0.047 0.000 2.478 264 S HA 0.043 4.514 4.470 0.002 0.000 0.222 264 S C 0.618 175.096 174.600 -0.204 0.000 1.008 264 S CA 0.369 58.523 58.200 -0.078 0.000 0.928 264 S CB 0.008 63.209 63.200 0.002 0.000 0.781 264 S HN 0.165 nan 8.310 nan 0.000 0.518 265 V N 2.262 122.042 119.914 -0.224 0.000 2.383 265 V HA 0.507 4.628 4.120 0.002 0.000 0.264 265 V C -2.619 173.366 176.094 -0.181 0.000 1.001 265 V CA -1.946 60.161 62.300 -0.321 0.000 0.828 265 V CB 1.473 33.007 31.823 -0.482 0.000 1.069 265 V HN 0.001 nan 8.190 nan 0.000 0.451 266 P HA -0.072 nan 4.420 nan 0.000 0.221 266 P C 0.693 177.964 177.300 -0.048 0.000 1.145 266 P CA 1.497 64.534 63.100 -0.105 0.000 0.795 266 P CB 0.111 31.735 31.700 -0.127 0.000 0.775 267 D N -1.870 118.511 120.400 -0.032 0.000 2.368 267 D HA 0.005 4.646 4.640 0.002 0.000 0.218 267 D C 0.073 176.445 176.300 0.119 0.000 1.112 267 D CA -0.077 53.949 54.000 0.044 0.000 0.834 267 D CB -0.737 40.101 40.800 0.062 0.000 0.953 267 D HN 0.070 nan 8.370 nan 0.000 0.505 268 S N 0.102 115.880 115.700 0.131 0.000 2.573 268 S HA 0.167 4.638 4.470 0.002 0.000 0.277 268 S C -0.087 174.667 174.600 0.257 0.000 1.346 268 S CA -0.854 57.508 58.200 0.270 0.000 1.034 268 S CB 0.372 63.791 63.200 0.364 0.000 0.879 268 S HN 0.213 nan 8.310 nan 0.000 0.528 269 F N 2.732 122.762 119.950 0.133 0.000 2.411 269 F HA 0.592 5.120 4.527 0.001 0.000 0.355 269 F C -0.573 175.290 175.800 0.104 0.000 1.117 269 F CA -1.256 56.771 58.000 0.044 0.000 1.139 269 F CB 0.445 39.411 39.000 -0.056 0.000 1.120 269 F HN 0.594 nan 8.300 nan 0.000 0.493 270 L N 7.747 128.644 121.223 -0.543 0.000 2.343 270 L HA 0.506 4.847 4.340 0.002 0.000 0.278 270 L C -1.322 175.285 176.870 -0.440 0.000 0.996 270 L CA -0.915 53.741 54.840 -0.307 0.000 0.831 270 L CB 1.725 43.723 42.059 -0.101 0.000 1.232 270 L HN 0.376 nan 8.230 nan 0.000 0.413 271 V N 3.438 123.182 119.914 -0.283 0.000 2.432 271 V HA 0.433 4.554 4.120 0.002 0.000 0.275 271 V C 0.774 176.841 176.094 -0.046 0.000 1.043 271 V CA -0.464 61.751 62.300 -0.142 0.000 0.925 271 V CB 1.283 33.092 31.823 -0.024 0.000 0.985 271 V HN 0.871 nan 8.190 nan 0.000 0.466 272 G N 3.444 112.225 108.800 -0.032 0.000 2.377 272 G HA2 0.596 4.557 3.960 0.002 0.000 0.316 272 G HA3 0.596 4.557 3.960 0.002 0.000 0.316 272 G C -0.107 174.800 174.900 0.011 0.000 1.115 272 G CA 0.046 45.140 45.100 -0.010 0.000 0.952 272 G HN 0.937 nan 8.290 nan 0.000 0.441 273 S N 0.795 116.507 115.700 0.019 0.000 2.685 273 S HA 0.881 5.352 4.470 0.002 0.000 0.282 273 S C -0.102 174.514 174.600 0.026 0.000 1.159 273 S CA -0.334 57.887 58.200 0.036 0.000 0.833 273 S CB 1.854 65.088 63.200 0.057 0.000 1.151 273 S HN 2.283 nan 8.310 nan 0.000 0.485 274 G N -0.660 108.163 108.800 0.038 0.000 2.721 274 G HA2 0.457 4.418 3.960 0.002 0.000 0.462 274 G HA3 0.457 4.418 3.960 0.002 0.000 0.462 274 G C 0.902 175.811 174.900 0.016 0.000 1.062 274 G CA 0.223 45.341 45.100 0.030 0.000 1.233 274 G HN 2.529 nan 8.290 nan 0.000 0.545 275 G N 0.066 108.881 108.800 0.025 0.000 2.137 275 G HA2 -0.112 3.849 3.960 0.002 0.000 0.237 275 G HA3 -0.112 3.849 3.960 0.002 0.000 0.237 275 G C 0.380 175.297 174.900 0.028 0.000 1.002 275 G CA 0.191 45.302 45.100 0.018 0.000 0.702 275 G HN 1.521 nan 8.290 nan 0.000 0.515 276 I N 0.729 121.325 120.570 0.043 0.000 2.421 276 I HA 0.322 4.493 4.170 0.002 0.000 0.291 276 I C 1.151 177.317 176.117 0.081 0.000 1.089 276 I CA 0.048 61.381 61.300 0.054 0.000 1.354 276 I CB 0.965 39.002 38.000 0.061 0.000 1.413 276 I HN 0.061 nan 8.210 nan 0.000 0.513 277 R N 3.269 123.812 120.500 0.072 0.000 2.509 277 R HA 0.192 4.533 4.340 0.002 0.000 0.297 277 R C 0.300 176.652 176.300 0.086 0.000 0.951 277 R CA 0.050 56.211 56.100 0.102 0.000 1.103 277 R CB 0.470 30.811 30.300 0.069 0.000 1.283 277 R HN 0.726 nan 8.270 nan 0.000 0.534 278 S N -2.772 112.951 115.700 0.038 0.000 2.638 278 S HA 0.497 4.968 4.470 0.002 0.000 0.274 278 S C 0.927 175.513 174.600 -0.023 0.000 1.157 278 S CA -0.244 57.951 58.200 -0.008 0.000 0.826 278 S CB 1.515 64.715 63.200 0.000 0.000 1.139 278 S HN -0.001 nan 8.310 nan 0.000 0.474 279 G N 0.095 108.866 108.800 -0.049 0.000 2.471 279 G HA2 0.013 3.974 3.960 0.002 0.000 0.219 279 G HA3 0.013 3.974 3.960 0.002 0.000 0.219 279 G C 1.085 175.964 174.900 -0.036 0.000 1.125 279 G CA 0.483 45.556 45.100 -0.045 0.000 0.775 279 G HN 0.647 nan 8.290 nan 0.000 0.548 280 L N 0.241 121.445 121.223 -0.032 0.000 2.027 280 L HA -0.050 4.291 4.340 0.002 0.000 0.206 280 L C 2.350 179.214 176.870 -0.010 0.000 1.074 280 L CA 1.594 56.420 54.840 -0.023 0.000 0.745 280 L CB -0.291 41.756 42.059 -0.019 0.000 0.898 280 L HN 0.113 nan 8.230 nan 0.000 0.433 281 D N 0.315 120.715 120.400 -0.001 0.000 2.116 281 D HA -0.221 4.420 4.640 0.002 0.000 0.193 281 D C 2.130 178.434 176.300 0.008 0.000 0.998 281 D CA 1.602 55.607 54.000 0.007 0.000 0.836 281 D CB -0.119 40.692 40.800 0.017 0.000 0.951 281 D HN 0.462 nan 8.370 nan 0.000 0.449 282 A N 1.178 124.002 122.820 0.007 0.000 1.883 282 A HA -0.089 4.232 4.320 0.002 0.000 0.217 282 A C 2.374 179.958 177.584 0.001 0.000 1.186 282 A CA 2.642 54.684 52.037 0.009 0.000 0.624 282 A CB -0.912 18.093 19.000 0.009 0.000 0.822 282 A HN 0.252 nan 8.150 nan 0.000 0.444 283 A N -0.181 122.633 122.820 -0.009 0.000 1.883 283 A HA -0.222 4.099 4.320 0.002 0.000 0.217 283 A C 2.121 179.703 177.584 -0.003 0.000 1.186 283 A CA 2.012 54.042 52.037 -0.013 0.000 0.624 283 A CB -0.515 18.470 19.000 -0.025 0.000 0.822 283 A HN 0.574 nan 8.150 nan 0.000 0.444 284 K N -0.426 119.974 120.400 0.001 0.000 2.057 284 K HA -0.088 4.233 4.320 0.002 0.000 0.207 284 K C 2.341 178.949 176.600 0.013 0.000 1.049 284 K CA 1.170 57.462 56.287 0.008 0.000 0.931 284 K CB -0.376 32.128 32.500 0.007 0.000 0.714 284 K HN 0.452 nan 8.250 nan 0.000 0.440 285 A N 1.427 124.253 122.820 0.009 0.000 1.908 285 A HA -0.171 4.150 4.320 0.002 0.000 0.218 285 A C 2.135 179.726 177.584 0.012 0.000 1.181 285 A CA 1.428 53.470 52.037 0.009 0.000 0.627 285 A CB -0.572 18.431 19.000 0.005 0.000 0.818 285 A HN 0.182 nan 8.150 nan 0.000 0.445 286 I N -0.560 120.015 120.570 0.008 0.000 2.193 286 I HA -0.199 3.972 4.170 0.002 0.000 0.240 286 I C 3.002 179.127 176.117 0.014 0.000 1.084 286 I CA 0.909 62.213 61.300 0.006 0.000 1.365 286 I CB -0.441 37.561 38.000 0.003 0.000 1.064 286 I HN 0.331 nan 8.210 nan 0.000 0.410 287 A N 0.854 123.683 122.820 0.015 0.000 1.927 287 A HA -0.235 4.086 4.320 0.002 0.000 0.220 287 A C 2.361 179.975 177.584 0.049 0.000 1.185 287 A CA 1.651 53.702 52.037 0.023 0.000 0.639 287 A CB -1.015 17.997 19.000 0.021 0.000 0.820 287 A HN 0.435 nan 8.150 nan 0.000 0.451 288 L N -2.416 118.847 121.223 0.066 0.000 2.191 288 L HA -0.044 4.297 4.340 0.002 0.000 0.212 288 L C 1.868 178.843 176.870 0.175 0.000 1.103 288 L CA 1.374 56.291 54.840 0.129 0.000 0.769 288 L CB -0.089 42.024 42.059 0.090 0.000 0.908 288 L HN 0.663 nan 8.230 nan 0.000 0.438 289 G N -2.222 106.629 108.800 0.086 0.000 3.272 289 G HA2 -0.029 3.932 3.960 0.002 0.000 0.219 289 G HA3 -0.029 3.932 3.960 0.002 0.000 0.219 289 G C 0.207 175.119 174.900 0.020 0.000 0.952 289 G CA -0.042 45.093 45.100 0.059 0.000 0.833 289 G HN 0.390 nan 8.290 nan 0.000 0.608 290 A N 0.469 123.293 122.820 0.007 0.000 2.332 290 A HA 0.594 4.915 4.320 0.002 0.000 0.258 290 A C 0.989 178.544 177.584 -0.048 0.000 1.087 290 A CA 0.594 52.608 52.037 -0.038 0.000 0.802 290 A CB 0.469 19.445 19.000 -0.040 0.000 1.042 290 A HN 0.074 nan 8.150 nan 0.000 0.489 291 D N -0.312 120.020 120.400 -0.113 0.000 2.216 291 D HA 0.109 4.750 4.640 0.002 0.000 0.208 291 D C 0.645 176.933 176.300 -0.020 0.000 0.960 291 D CA 1.591 55.555 54.000 -0.060 0.000 0.861 291 D CB 0.076 40.821 40.800 -0.092 0.000 0.985 291 D HN 0.665 nan 8.370 nan 0.000 0.493 292 I N -2.894 117.628 120.570 -0.080 0.000 2.994 292 I HA 0.651 4.822 4.170 0.002 0.000 0.306 292 I C -1.412 174.703 176.117 -0.003 0.000 1.195 292 I CA -1.384 59.921 61.300 0.009 0.000 1.001 292 I CB 2.498 40.568 38.000 0.117 0.000 1.244 292 I HN -0.263 nan 8.210 nan 0.000 0.437 293 A N 2.696 125.532 122.820 0.026 0.000 2.301 293 A HA 0.851 5.172 4.320 0.002 0.000 0.312 293 A C 0.077 177.696 177.584 0.059 0.000 1.182 293 A CA -0.151 51.906 52.037 0.033 0.000 0.826 293 A CB 0.666 19.686 19.000 0.033 0.000 1.134 293 A HN 1.138 nan 8.150 nan 0.000 0.501 294 G N 0.954 109.793 108.800 0.065 0.000 2.420 294 G HA2 0.620 4.581 3.960 0.002 0.000 0.331 294 G HA3 0.620 4.581 3.960 0.002 0.000 0.331 294 G C -0.695 174.265 174.900 0.100 0.000 1.168 294 G CA -0.636 44.518 45.100 0.089 0.000 0.936 294 G HN 0.654 nan 8.290 nan 0.000 0.479 295 M N 0.747 120.421 119.600 0.124 0.000 2.484 295 M HA 0.569 5.050 4.480 0.002 0.000 0.289 295 M C 0.348 176.710 176.300 0.103 0.000 1.206 295 M CA -0.806 54.570 55.300 0.127 0.000 0.892 295 M CB 2.613 35.333 32.600 0.200 0.000 1.712 295 M HN 0.643 nan 8.290 nan 0.000 0.462 296 A N 1.545 124.403 122.820 0.064 0.000 1.848 296 A HA 0.375 4.696 4.320 0.002 0.000 0.184 296 A C 1.349 178.915 177.584 -0.030 0.000 1.946 296 A CA -0.140 51.921 52.037 0.040 0.000 1.093 296 A CB -0.401 18.644 19.000 0.076 0.000 1.014 296 A HN 0.815 nan 8.150 nan 0.000 0.638 297 L N 0.943 122.145 121.223 -0.034 0.000 1.997 297 L HA -0.120 4.221 4.340 0.002 0.000 0.216 297 L C -0.552 176.202 176.870 -0.193 0.000 1.074 297 L CA 2.625 57.404 54.840 -0.103 0.000 0.763 297 L CB -1.030 40.971 42.059 -0.097 0.000 0.890 297 L HN 0.299 nan 8.230 nan 0.000 0.434 298 P HA -0.111 nan 4.420 nan 0.000 0.220 298 P C 1.832 178.662 177.300 -0.783 0.000 1.148 298 P CA 1.196 64.043 63.100 -0.421 0.000 0.803 298 P CB 0.028 31.556 31.700 -0.287 0.000 0.782 299 V N 0.662 120.205 119.914 -0.618 0.000 2.379 299 V HA -0.185 3.936 4.120 0.002 0.000 0.245 299 V C 2.738 178.615 176.094 -0.361 0.000 1.044 299 V CA 1.185 63.137 62.300 -0.580 0.000 1.036 299 V CB -1.186 30.505 31.823 -0.219 0.000 0.664 299 V HN 0.048 nan 8.190 nan 0.000 0.453 300 L N 0.025 121.102 121.223 -0.244 0.000 1.990 300 L HA -0.264 4.077 4.340 0.002 0.000 0.213 300 L C 2.711 179.448 176.870 -0.222 0.000 1.072 300 L CA 2.177 56.904 54.840 -0.188 0.000 0.755 300 L CB -0.422 41.540 42.059 -0.162 0.000 0.889 300 L HN 0.341 nan 8.230 nan 0.000 0.432 301 K N -0.852 119.390 120.400 -0.263 0.000 2.063 301 K HA -0.160 4.161 4.320 0.002 0.000 0.208 301 K C 2.149 178.633 176.600 -0.194 0.000 1.048 301 K CA 1.667 57.819 56.287 -0.225 0.000 0.928 301 K CB -0.144 32.227 32.500 -0.214 0.000 0.713 301 K HN 0.251 nan 8.250 nan 0.000 0.442 302 S N 0.716 116.238 115.700 -0.297 0.000 2.356 302 S HA -0.142 4.329 4.470 0.002 0.000 0.223 302 S C 2.120 176.624 174.600 -0.161 0.000 1.032 302 S CA 1.232 59.279 58.200 -0.256 0.000 1.005 302 S CB -0.230 62.707 63.200 -0.437 0.000 0.867 302 S HN 0.448 nan 8.310 nan 0.000 0.449 303 A N 1.369 124.088 122.820 -0.170 0.000 1.908 303 A HA -0.101 4.220 4.320 0.002 0.000 0.218 303 A C 2.034 179.589 177.584 -0.048 0.000 1.181 303 A CA 1.365 53.351 52.037 -0.086 0.000 0.627 303 A CB -0.775 18.180 19.000 -0.075 0.000 0.818 303 A HN 0.522 nan 8.150 nan 0.000 0.445 304 I N -0.601 119.936 120.570 -0.055 0.000 2.286 304 I HA -0.265 3.906 4.170 0.002 0.000 0.248 304 I C 2.438 178.568 176.117 0.021 0.000 1.115 304 I CA 1.620 62.919 61.300 -0.002 0.000 1.392 304 I CB -0.413 37.595 38.000 0.013 0.000 1.065 304 I HN 0.441 nan 8.210 nan 0.000 0.418 305 E N 0.519 120.719 120.200 0.001 0.000 2.150 305 E HA 0.067 4.418 4.350 0.002 0.000 0.193 305 E C 0.886 177.490 176.600 0.008 0.000 0.985 305 E CA 0.719 57.124 56.400 0.009 0.000 0.814 305 E CB 0.057 29.756 29.700 -0.002 0.000 0.752 305 E HN 0.579 nan 8.360 nan 0.000 0.466 306 G N -0.188 108.612 108.800 0.001 0.000 2.347 306 G HA2 -0.118 3.843 3.960 0.002 0.000 0.321 306 G HA3 -0.118 3.843 3.960 0.002 0.000 0.321 306 G C -0.202 174.711 174.900 0.023 0.000 1.412 306 G CA -0.227 44.881 45.100 0.014 0.000 0.990 306 G HN -0.036 nan 8.290 nan 0.000 0.637 307 K N 0.016 120.440 120.400 0.041 0.000 2.044 307 K HA -0.176 4.145 4.320 0.002 0.000 0.210 307 K C 2.432 179.084 176.600 0.086 0.000 1.049 307 K CA 2.380 58.709 56.287 0.069 0.000 0.927 307 K CB -0.126 32.416 32.500 0.070 0.000 0.713 307 K HN 0.588 nan 8.250 nan 0.000 0.443 308 E N 0.322 120.564 120.200 0.071 0.000 2.106 308 E HA -0.159 4.192 4.350 0.002 0.000 0.192 308 E C 1.989 178.633 176.600 0.073 0.000 0.984 308 E CA 1.319 57.767 56.400 0.079 0.000 0.806 308 E CB -0.671 29.065 29.700 0.060 0.000 0.750 308 E HN 0.241 nan 8.360 nan 0.000 0.458 309 S N 0.761 116.488 115.700 0.046 0.000 2.370 309 S HA -0.144 4.327 4.470 0.002 0.000 0.226 309 S C 1.960 176.577 174.600 0.030 0.000 1.033 309 S CA 1.048 59.267 58.200 0.032 0.000 1.011 309 S CB -0.240 62.964 63.200 0.007 0.000 0.852 309 S HN 0.249 nan 8.310 nan 0.000 0.457 310 L N 1.601 122.831 121.223 0.012 0.000 2.156 310 L HA 0.129 4.470 4.340 0.002 0.000 0.208 310 L C 2.204 179.094 176.870 0.033 0.000 1.095 310 L CA 1.847 56.661 54.840 -0.042 0.000 0.770 310 L CB -0.758 41.272 42.059 -0.048 0.000 0.914 310 L HN 0.344 nan 8.230 nan 0.000 0.439 311 E N -1.043 119.258 120.200 0.169 0.000 2.072 311 E HA -0.278 4.073 4.350 0.002 0.000 0.191 311 E C 2.063 178.787 176.600 0.208 0.000 0.985 311 E CA 1.094 57.682 56.400 0.314 0.000 0.801 311 E CB -0.080 29.845 29.700 0.375 0.000 0.750 311 E HN 0.431 nan 8.360 nan 0.000 0.452 312 Q N 0.521 120.402 119.800 0.135 0.000 2.124 312 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 312 Q C 1.753 177.772 176.000 0.031 0.000 0.977 312 Q CA 1.352 57.209 55.803 0.090 0.000 0.850 312 Q CB -0.456 28.324 28.738 0.071 0.000 0.901 312 Q HN 0.342 nan 8.270 nan 0.000 0.429 313 F N -0.459 119.406 119.950 -0.142 0.000 2.095 313 F HA -0.188 4.339 4.527 0.001 0.000 0.298 313 F C 1.598 177.248 175.800 -0.249 0.000 1.104 313 F CA 1.689 59.544 58.000 -0.241 0.000 1.232 313 F CB -0.394 38.368 39.000 -0.396 0.000 0.987 313 F HN 0.153 nan 8.300 nan 0.000 0.475 314 F N 0.223 119.981 119.950 -0.319 0.000 2.186 314 F HA -0.110 4.417 4.527 0.001 0.000 0.299 314 F C 2.574 178.101 175.800 -0.455 0.000 1.090 314 F CA 0.882 58.522 58.000 -0.601 0.000 1.307 314 F CB -0.422 37.929 39.000 -1.081 0.000 1.019 314 F HN -0.186 nan 8.300 nan 0.000 0.489 315 R N 0.524 120.990 120.500 -0.057 0.000 2.091 315 R HA -0.218 4.123 4.340 0.002 0.000 0.238 315 R C 2.236 178.578 176.300 0.070 0.000 1.136 315 R CA 1.723 57.892 56.100 0.115 0.000 0.959 315 R CB -0.353 30.047 30.300 0.167 0.000 0.856 315 R HN 0.231 nan 8.270 nan 0.000 0.437 316 K N 0.584 120.962 120.400 -0.037 0.000 2.025 316 K HA -0.137 4.184 4.320 0.002 0.000 0.207 316 K C 2.003 178.579 176.600 -0.040 0.000 1.049 316 K CA 1.192 57.469 56.287 -0.017 0.000 0.933 316 K CB 0.035 32.475 32.500 -0.100 0.000 0.714 316 K HN 0.004 nan 8.250 nan 0.000 0.438 317 I N 1.800 122.224 120.570 -0.243 0.000 2.208 317 I HA -0.278 3.893 4.170 0.002 0.000 0.245 317 I C 2.323 178.408 176.117 -0.053 0.000 1.097 317 I CA 1.429 62.602 61.300 -0.212 0.000 1.363 317 I CB -0.852 36.954 38.000 -0.323 0.000 1.051 317 I HN 0.274 nan 8.210 nan 0.000 0.413 318 I N -0.283 120.292 120.570 0.008 0.000 2.252 318 I HA -0.317 3.854 4.170 0.002 0.000 0.245 318 I C 2.573 178.767 176.117 0.129 0.000 1.102 318 I CA 1.154 62.496 61.300 0.070 0.000 1.385 318 I CB -0.467 37.607 38.000 0.123 0.000 1.064 318 I HN 0.073 nan 8.210 nan 0.000 0.414 319 F N 2.221 122.204 119.950 0.055 0.000 2.102 319 F HA -0.227 4.301 4.527 0.002 0.000 0.298 319 F C 2.364 178.225 175.800 0.101 0.000 1.105 319 F CA 1.813 59.881 58.000 0.115 0.000 1.239 319 F CB -0.379 38.673 39.000 0.086 0.000 0.991 319 F HN 0.035 nan 8.300 nan 0.000 0.474 320 E N 0.136 120.263 120.200 -0.121 0.000 2.077 320 E HA -0.240 4.111 4.350 0.002 0.000 0.193 320 E C 2.102 178.601 176.600 -0.169 0.000 0.989 320 E CA 1.416 57.695 56.400 -0.202 0.000 0.800 320 E CB -0.480 29.181 29.700 -0.064 0.000 0.746 320 E HN 0.433 nan 8.360 nan 0.000 0.452 321 L N 1.614 122.776 121.223 -0.101 0.000 2.017 321 L HA -0.203 4.138 4.340 0.002 0.000 0.208 321 L C 1.825 178.623 176.870 -0.120 0.000 1.073 321 L CA 1.923 56.712 54.840 -0.084 0.000 0.745 321 L CB -0.116 41.914 42.059 -0.050 0.000 0.894 321 L HN -0.114 nan 8.230 nan 0.000 0.432 322 K N -0.626 119.688 120.400 -0.144 0.000 2.148 322 K HA -0.022 4.299 4.320 0.002 0.000 0.204 322 K C 2.095 178.565 176.600 -0.216 0.000 1.050 322 K CA 1.000 57.148 56.287 -0.233 0.000 0.942 322 K CB -0.326 32.003 32.500 -0.286 0.000 0.724 322 K HN 0.491 nan 8.250 nan 0.000 0.446 323 A N 1.688 124.382 122.820 -0.210 0.000 1.883 323 A HA -0.169 4.152 4.320 0.002 0.000 0.217 323 A C 2.396 179.927 177.584 -0.088 0.000 1.186 323 A CA 1.995 53.936 52.037 -0.159 0.000 0.624 323 A CB -0.773 17.972 19.000 -0.425 0.000 0.822 323 A HN 0.327 nan 8.150 nan 0.000 0.444 324 A N -0.707 122.052 122.820 -0.102 0.000 1.902 324 A HA -0.107 4.214 4.320 0.002 0.000 0.217 324 A C 2.266 179.817 177.584 -0.055 0.000 1.181 324 A CA 1.827 53.830 52.037 -0.056 0.000 0.623 324 A CB -0.546 18.423 19.000 -0.052 0.000 0.818 324 A HN 0.546 nan 8.150 nan 0.000 0.443 325 M N -1.996 117.551 119.600 -0.088 0.000 2.086 325 M HA -0.164 4.317 4.480 0.002 0.000 0.261 325 M C 2.401 178.640 176.300 -0.101 0.000 1.067 325 M CA 2.144 57.384 55.300 -0.099 0.000 1.116 325 M CB -0.404 32.116 32.600 -0.134 0.000 1.348 325 M HN 0.515 nan 8.290 nan 0.000 0.407 326 M N 1.027 120.560 119.600 -0.112 0.000 2.065 326 M HA -0.159 4.322 4.480 0.002 0.000 0.259 326 M C 1.682 177.963 176.300 -0.032 0.000 1.069 326 M CA 1.913 57.178 55.300 -0.058 0.000 1.110 326 M CB -0.530 32.119 32.600 0.081 0.000 1.328 326 M HN 0.196 nan 8.290 nan 0.000 0.405 327 L N -1.269 119.955 121.223 0.002 0.000 2.622 327 L HA -0.042 4.299 4.340 0.002 0.000 0.233 327 L C 1.332 178.182 176.870 -0.034 0.000 1.156 327 L CA 0.638 55.497 54.840 0.031 0.000 0.866 327 L CB -0.773 41.374 42.059 0.148 0.000 0.980 327 L HN 0.358 nan 8.230 nan 0.000 0.448 328 T N -1.125 113.400 114.554 -0.048 0.000 3.043 328 T HA 0.211 4.562 4.350 0.002 0.000 0.272 328 T C 1.128 175.793 174.700 -0.060 0.000 0.990 328 T CA 0.576 62.647 62.100 -0.050 0.000 0.897 328 T CB 0.389 69.242 68.868 -0.025 0.000 1.111 328 T HN 0.476 nan 8.240 nan 0.000 0.529 329 G N 1.817 110.573 108.800 -0.073 0.000 2.221 329 G HA2 -0.229 3.732 3.960 0.002 0.000 0.265 329 G HA3 -0.229 3.732 3.960 0.002 0.000 0.265 329 G C 0.047 174.915 174.900 -0.054 0.000 1.041 329 G CA 0.354 45.414 45.100 -0.066 0.000 0.807 329 G HN 0.527 nan 8.290 nan 0.000 0.502 330 S N -0.080 115.582 115.700 -0.062 0.000 2.404 330 S HA 0.395 4.866 4.470 0.002 0.000 0.309 330 S C 1.444 175.999 174.600 -0.074 0.000 1.076 330 S CA -0.058 58.108 58.200 -0.057 0.000 1.095 330 S CB 1.327 64.496 63.200 -0.052 0.000 0.972 330 S HN 0.711 nan 8.310 nan 0.000 0.484 331 K N 1.558 121.922 120.400 -0.060 0.000 2.228 331 K HA 0.013 4.334 4.320 0.002 0.000 0.202 331 K C -0.033 176.527 176.600 -0.067 0.000 1.051 331 K CA 0.807 57.053 56.287 -0.068 0.000 0.960 331 K CB -0.108 32.363 32.500 -0.048 0.000 0.743 331 K HN 0.595 nan 8.250 nan 0.000 0.458 332 D N -1.288 119.082 120.400 -0.051 0.000 2.664 332 D HA 0.069 4.710 4.640 0.002 0.000 0.292 332 D C 0.778 177.059 176.300 -0.033 0.000 1.214 332 D CA -0.862 53.114 54.000 -0.041 0.000 0.932 332 D CB 0.995 41.779 40.800 -0.027 0.000 1.420 332 D HN -0.239 nan 8.370 nan 0.000 0.471 333 V N 0.040 119.941 119.914 -0.021 0.000 2.407 333 V HA -0.201 3.920 4.120 0.002 0.000 0.248 333 V C 1.766 177.857 176.094 -0.005 0.000 1.055 333 V CA 2.325 64.618 62.300 -0.010 0.000 1.049 333 V CB -0.807 31.019 31.823 0.005 0.000 0.662 333 V HN 0.662 nan 8.190 nan 0.000 0.455 334 D N -0.004 120.395 120.400 -0.003 0.000 2.123 334 D HA -0.157 4.484 4.640 0.002 0.000 0.196 334 D C 2.159 178.454 176.300 -0.008 0.000 0.992 334 D CA 1.484 55.483 54.000 -0.002 0.000 0.833 334 D CB -0.164 40.635 40.800 -0.001 0.000 0.954 334 D HN 0.410 nan 8.370 nan 0.000 0.455 335 A N -0.036 122.776 122.820 -0.014 0.000 1.902 335 A HA -0.127 4.194 4.320 0.002 0.000 0.217 335 A C 2.059 179.633 177.584 -0.016 0.000 1.181 335 A CA 1.070 53.098 52.037 -0.016 0.000 0.623 335 A CB -0.822 18.164 19.000 -0.022 0.000 0.818 335 A HN 0.345 nan 8.150 nan 0.000 0.443 336 L N 0.108 121.320 121.223 -0.020 0.000 2.042 336 L HA -0.169 4.172 4.340 0.002 0.000 0.210 336 L C 2.132 178.997 176.870 -0.008 0.000 1.076 336 L CA 2.263 57.092 54.840 -0.018 0.000 0.749 336 L CB -0.561 41.484 42.059 -0.022 0.000 0.893 336 L HN 0.356 nan 8.230 nan 0.000 0.432 337 K N -0.113 120.284 120.400 -0.006 0.000 2.281 337 K HA -0.160 4.161 4.320 0.002 0.000 0.203 337 K C 1.179 177.773 176.600 -0.009 0.000 1.046 337 K CA 1.559 57.843 56.287 -0.004 0.000 0.938 337 K CB -0.106 32.392 32.500 -0.004 0.000 0.737 337 K HN 0.529 nan 8.250 nan 0.000 0.458 338 K N -0.277 120.117 120.400 -0.009 0.000 2.438 338 K HA 0.121 4.442 4.320 0.002 0.000 0.205 338 K C 0.255 176.853 176.600 -0.003 0.000 1.033 338 K CA -0.168 56.113 56.287 -0.010 0.000 1.089 338 K CB 0.730 33.222 32.500 -0.013 0.000 0.857 338 K HN -0.238 nan 8.250 nan 0.000 0.522 339 T N 1.363 115.916 114.554 -0.002 0.000 2.856 339 T HA 0.077 4.428 4.350 0.002 0.000 0.306 339 T C -0.115 174.590 174.700 0.009 0.000 1.062 339 T CA 0.032 62.132 62.100 0.000 0.000 1.083 339 T CB 0.722 69.587 68.868 -0.005 0.000 0.984 339 T HN 0.244 nan 8.240 nan 0.000 0.542 340 S N 2.599 118.305 115.700 0.010 0.000 2.549 340 S HA 0.407 4.878 4.470 0.002 0.000 0.283 340 S C 0.234 174.848 174.600 0.024 0.000 1.320 340 S CA -0.535 57.676 58.200 0.018 0.000 1.058 340 S CB -0.352 62.857 63.200 0.015 0.000 0.882 340 S HN 0.604 nan 8.310 nan 0.000 0.498 341 I N -0.426 120.164 120.570 0.032 0.000 3.145 341 I HA 0.838 5.009 4.170 0.002 0.000 0.313 341 I C -1.253 174.882 176.117 0.031 0.000 1.122 341 I CA -1.217 60.103 61.300 0.034 0.000 0.987 341 I CB 1.967 39.993 38.000 0.044 0.000 1.236 341 I HN 0.254 nan 8.210 nan 0.000 0.453 342 V N 3.700 123.628 119.914 0.024 0.000 2.604 342 V HA 0.525 4.646 4.120 0.002 0.000 0.305 342 V C -0.263 175.835 176.094 0.007 0.000 1.043 342 V CA -0.415 61.894 62.300 0.016 0.000 0.888 342 V CB 1.883 33.712 31.823 0.010 0.000 0.995 342 V HN 0.517 nan 8.190 nan 0.000 0.429 343 I N 5.640 126.210 120.570 0.001 0.000 2.406 343 I HA 0.563 4.734 4.170 0.002 0.000 0.290 343 I C -0.629 175.472 176.117 -0.027 0.000 0.999 343 I CA -0.237 61.053 61.300 -0.018 0.000 1.124 343 I CB 1.568 39.554 38.000 -0.024 0.000 1.289 343 I HN 0.394 nan 8.210 nan 0.000 0.441 344 L N 4.346 125.542 121.223 -0.045 0.000 2.230 344 L HA 0.859 5.200 4.340 0.002 0.000 0.255 344 L C 0.898 177.715 176.870 -0.088 0.000 1.039 344 L CA -0.645 54.163 54.840 -0.055 0.000 0.846 344 L CB 1.395 43.422 42.059 -0.053 0.000 1.419 344 L HN 0.776 nan 8.230 nan 0.000 0.435 345 G N 0.176 108.923 108.800 -0.090 0.000 2.574 345 G HA2 -0.310 3.651 3.960 0.002 0.000 0.286 345 G HA3 -0.310 3.651 3.960 0.002 0.000 0.286 345 G C 0.529 175.330 174.900 -0.166 0.000 1.212 345 G CA 0.621 45.643 45.100 -0.131 0.000 0.979 345 G HN 0.680 nan 8.290 nan 0.000 0.557 346 K N -0.366 119.849 120.400 -0.309 0.000 2.103 346 K HA 0.095 4.416 4.320 0.002 0.000 0.204 346 K C 2.645 179.099 176.600 -0.243 0.000 1.052 346 K CA 1.291 57.366 56.287 -0.353 0.000 0.945 346 K CB -0.210 31.890 32.500 -0.667 0.000 0.722 346 K HN 0.303 nan 8.250 nan 0.000 0.443 347 L N 2.333 123.344 121.223 -0.354 0.000 2.042 347 L HA -0.229 4.112 4.340 0.002 0.000 0.210 347 L C 2.260 179.168 176.870 0.063 0.000 1.076 347 L CA 1.872 56.712 54.840 0.001 0.000 0.749 347 L CB -0.406 41.640 42.059 -0.022 0.000 0.893 347 L HN 0.052 nan 8.230 nan 0.000 0.432 348 K N -0.503 119.892 120.400 -0.009 0.000 2.026 348 K HA -0.209 4.111 4.320 0.002 0.000 0.208 348 K C 1.916 178.546 176.600 0.050 0.000 1.048 348 K CA 1.857 58.146 56.287 0.004 0.000 0.929 348 K CB -0.202 32.284 32.500 -0.023 0.000 0.713 348 K HN 0.523 nan 8.250 nan 0.000 0.439 349 E N -0.140 120.094 120.200 0.058 0.000 2.118 349 E HA -0.226 4.125 4.350 0.002 0.000 0.195 349 E C 1.778 178.478 176.600 0.166 0.000 0.992 349 E CA 1.065 57.516 56.400 0.086 0.000 0.804 349 E CB -0.266 29.466 29.700 0.054 0.000 0.741 349 E HN 0.516 nan 8.360 nan 0.000 0.458 350 W N 1.712 123.037 121.300 0.041 0.000 2.353 350 W HA -0.194 4.467 4.660 0.002 0.000 0.319 350 W C 2.341 178.875 176.519 0.023 0.000 1.207 350 W CA 2.008 59.395 57.345 0.070 0.000 1.291 350 W CB -0.581 28.968 29.460 0.149 0.000 1.159 350 W HN 0.040 nan 8.180 nan 0.000 0.478 351 A N 0.721 123.751 122.820 0.350 0.000 1.892 351 A HA -0.287 4.034 4.320 0.002 0.000 0.218 351 A C 1.894 179.469 177.584 -0.014 0.000 1.188 351 A CA 2.301 54.400 52.037 0.102 0.000 0.631 351 A CB -1.119 17.851 19.000 -0.050 0.000 0.822 351 A HN 0.516 nan 8.150 nan 0.000 0.447 352 E N -1.851 118.353 120.200 0.007 0.000 2.038 352 E HA -0.237 4.114 4.350 0.002 0.000 0.195 352 E C 1.943 178.512 176.600 -0.051 0.000 1.000 352 E CA 1.631 58.016 56.400 -0.025 0.000 0.803 352 E CB -0.347 29.355 29.700 0.003 0.000 0.750 352 E HN 0.767 nan 8.360 nan 0.000 0.448 353 Y N 1.072 121.307 120.300 -0.109 0.000 2.224 353 Y HA -0.158 4.393 4.550 0.001 0.000 0.289 353 Y C 1.834 177.629 175.900 -0.174 0.000 1.146 353 Y CA 1.320 59.330 58.100 -0.150 0.000 1.182 353 Y CB 0.322 38.658 38.460 -0.206 0.000 0.983 353 Y HN -0.156 nan 8.280 nan 0.000 0.524 354 R N 0.159 120.612 120.500 -0.078 0.000 2.319 354 R HA 0.128 4.469 4.340 0.002 0.000 0.204 354 R C 1.258 177.486 176.300 -0.120 0.000 0.954 354 R CA 0.730 56.767 56.100 -0.105 0.000 1.066 354 R CB -0.729 29.516 30.300 -0.092 0.000 0.991 354 R HN 0.543 nan 8.270 nan 0.000 0.486 355 G N 1.563 110.270 108.800 -0.154 0.000 2.147 355 G HA2 -0.260 3.701 3.960 0.002 0.000 0.244 355 G HA3 -0.260 3.701 3.960 0.002 0.000 0.244 355 G C 0.182 174.968 174.900 -0.190 0.000 1.005 355 G CA -0.143 44.880 45.100 -0.128 0.000 0.713 355 G HN 0.338 nan 8.290 nan 0.000 0.515 356 I N 1.627 122.004 120.570 -0.321 0.000 2.278 356 I HA 0.087 4.258 4.170 0.002 0.000 0.296 356 I C 0.911 176.841 176.117 -0.311 0.000 1.121 356 I CA -0.477 60.434 61.300 -0.649 0.000 1.267 356 I CB 0.444 38.041 38.000 -0.670 0.000 1.447 356 I HN 0.235 nan 8.210 nan 0.000 0.509 357 N N 6.875 125.480 118.700 -0.158 0.000 2.427 357 N HA 0.018 4.759 4.740 0.002 0.000 0.269 357 N C 1.042 176.592 175.510 0.066 0.000 1.235 357 N CA -0.073 52.985 53.050 0.013 0.000 0.934 357 N CB 0.903 39.457 38.487 0.111 0.000 1.121 357 N HN 0.641 nan 8.380 nan 0.000 0.480 358 L N 2.718 123.964 121.223 0.039 0.000 2.127 358 L HA -0.202 4.139 4.340 0.002 0.000 0.211 358 L C 2.231 179.188 176.870 0.144 0.000 1.089 358 L CA 0.972 55.864 54.840 0.086 0.000 0.757 358 L CB -0.237 41.844 42.059 0.037 0.000 0.899 358 L HN 0.543 nan 8.230 nan 0.000 0.434 359 S N 0.201 115.966 115.700 0.108 0.000 2.362 359 S HA -0.116 4.355 4.470 0.002 0.000 0.221 359 S C 1.909 176.577 174.600 0.113 0.000 1.032 359 S CA 1.175 59.431 58.200 0.094 0.000 0.973 359 S CB -0.243 62.994 63.200 0.062 0.000 0.849 359 S HN 0.475 nan 8.310 nan 0.000 0.465 360 I N 0.270 120.929 120.570 0.148 0.000 2.454 360 I HA -0.143 4.028 4.170 0.002 0.000 0.254 360 I C 1.957 178.197 176.117 0.204 0.000 1.156 360 I CA 1.278 62.675 61.300 0.160 0.000 1.433 360 I CB -0.389 37.707 38.000 0.160 0.000 1.082 360 I HN 0.254 nan 8.210 nan 0.000 0.432 361 Y N 1.819 122.233 120.300 0.189 0.000 2.114 361 Y HA -0.252 4.298 4.550 0.001 0.000 0.284 361 Y C 2.539 178.495 175.900 0.094 0.000 1.143 361 Y CA 2.173 60.377 58.100 0.173 0.000 1.135 361 Y CB -0.145 38.367 38.460 0.086 0.000 0.980 361 Y HN 0.202 nan 8.280 nan 0.000 0.499 362 E N 0.515 120.766 120.200 0.086 0.000 2.086 362 E HA -0.283 4.068 4.350 0.002 0.000 0.200 362 E C 2.016 178.569 176.600 -0.078 0.000 1.012 362 E CA 1.890 58.292 56.400 0.004 0.000 0.812 362 E CB -0.290 29.446 29.700 0.059 0.000 0.743 362 E HN 0.397 nan 8.360 nan 0.000 0.453 363 K N 0.242 120.614 120.400 -0.047 0.000 2.002 363 K HA -0.104 4.217 4.320 0.002 0.000 0.209 363 K C 2.263 178.800 176.600 -0.105 0.000 1.048 363 K CA 0.950 57.203 56.287 -0.055 0.000 0.930 363 K CB -0.633 31.853 32.500 -0.024 0.000 0.714 363 K HN -0.049 nan 8.250 nan 0.000 0.438 364 V N 1.796 121.620 119.914 -0.150 0.000 2.287 364 V HA -0.297 3.824 4.120 0.002 0.000 0.248 364 V C 2.286 178.236 176.094 -0.241 0.000 1.053 364 V CA 2.318 64.504 62.300 -0.190 0.000 1.027 364 V CB -0.657 31.048 31.823 -0.195 0.000 0.646 364 V HN 0.400 nan 8.190 nan 0.000 0.447 365 R N 0.934 121.194 120.500 -0.399 0.000 2.189 365 R HA -0.101 4.240 4.340 0.002 0.000 0.223 365 R C 1.824 178.037 176.300 -0.145 0.000 1.092 365 R CA 1.455 57.370 56.100 -0.308 0.000 0.989 365 R CB -0.346 29.714 30.300 -0.400 0.000 0.876 365 R HN 0.381 nan 8.270 nan 0.000 0.457 366 K N -0.482 119.845 120.400 -0.122 0.000 2.374 366 K HA 0.177 4.498 4.320 0.002 0.000 0.196 366 K C -0.068 176.502 176.600 -0.050 0.000 1.023 366 K CA -0.191 56.057 56.287 -0.065 0.000 1.103 366 K CB 0.496 32.966 32.500 -0.049 0.000 0.848 366 K HN -0.054 nan 8.250 nan 0.000 0.528 367 R N 0.000 120.465 120.500 -0.059 0.000 2.786 367 R HA 0.000 4.341 4.340 0.002 0.000 0.208 367 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 367 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535