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 3hyx_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKHVVVIGGG VGGIATAYNL RNLMPDLKIT LISDRPYFGF TPAFPHLAMG DATA SEQUENCE WRKFEDISVP LAPLLPKFNI EFINEKAESI DPDANTVTTQ SGKKIEYDYL DATA SEQUENCE VIATGPKLVF GAEGQEENST SICTAEHALE TQKKLQELYA NPGPVVIGAI DATA SEQUENCE PGVSXFGPAY EFALMLHYEL KKRGIRYKVP MTFITSEPYL GHFGVGGIGA DATA SEQUENCE SKRLVEDLFA ERNIDWIANV AVKAIEPDKV IYEDLNGNTH EVPAKFTMFM DATA SEQUENCE PSFQGPEVVA SAGDKVANPA NKMVIVNRcF QNPTYKNIFG VGVVTAIPPI DATA SEQUENCE EKTPIPTGVP KTGMMIEQMA MAVAHNIVND IRNNPDKYAP RLSAICIADF DATA SEQUENCE GEDAGFFFAD PVIPPRERVI TKMGKWAHYF KTAFEKYFLW KVRNGNIAPS DATA SEQUENCE FEEKVLEIFL KVHPIELcKD cEGAPGSRc 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.639 177.584 0.091 0.000 1.274 2 A CA 0.000 52.074 52.037 0.062 0.000 0.836 2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 K N 1.571 122.048 120.400 0.130 0.000 2.319 3 K HA 0.186 4.506 4.320 0.000 0.000 0.265 3 K C -0.096 176.653 176.600 0.248 0.000 1.000 3 K CA 0.041 56.441 56.287 0.187 0.000 0.943 3 K CB 0.366 33.025 32.500 0.265 0.000 0.950 3 K HN 0.859 nan 8.250 nan 0.000 0.485 4 H N 0.992 120.141 119.070 0.131 0.000 2.541 4 H HA 0.318 4.874 4.556 0.000 0.000 0.316 4 H C -1.063 174.386 175.328 0.202 0.000 1.043 4 H CA -0.767 55.362 56.048 0.135 0.000 1.232 4 H CB 0.866 30.689 29.762 0.101 0.000 1.406 4 H HN 0.049 nan 8.280 nan 0.000 0.469 5 V N 6.895 126.893 119.914 0.140 0.000 2.357 5 V HA 0.127 4.247 4.120 0.000 0.000 0.284 5 V C -0.095 175.928 176.094 -0.118 0.000 1.018 5 V CA -0.727 61.603 62.300 0.050 0.000 0.841 5 V CB 1.416 33.307 31.823 0.113 0.000 0.991 5 V HN 0.494 nan 8.190 nan 0.000 0.437 6 V N 6.223 126.019 119.914 -0.195 0.000 2.383 6 V HA 0.371 4.491 4.120 0.000 0.000 0.275 6 V C 0.004 176.043 176.094 -0.092 0.000 1.036 6 V CA -0.364 61.834 62.300 -0.170 0.000 0.889 6 V CB 1.842 33.546 31.823 -0.199 0.000 0.985 6 V HN 0.608 nan 8.190 nan 0.000 0.459 7 V N 7.096 126.995 119.914 -0.025 0.000 2.370 7 V HA 0.446 4.567 4.120 0.000 0.000 0.283 7 V C 0.013 176.111 176.094 0.006 0.000 1.023 7 V CA -0.407 61.891 62.300 -0.003 0.000 0.857 7 V CB 1.647 33.489 31.823 0.031 0.000 0.985 7 V HN 0.655 nan 8.190 nan 0.000 0.443 8 I N 4.861 125.423 120.570 -0.013 0.000 2.301 8 I HA 0.682 4.852 4.170 0.000 0.000 0.292 8 I C 0.733 176.862 176.117 0.020 0.000 1.046 8 I CA 0.065 61.363 61.300 -0.004 0.000 1.282 8 I CB 1.064 39.047 38.000 -0.028 0.000 1.409 8 I HN 0.842 nan 8.210 nan 0.000 0.484 9 G N 3.657 112.483 108.800 0.044 0.000 3.400 9 G HA2 0.021 3.982 3.960 0.000 0.000 0.679 9 G HA3 0.021 3.982 3.960 0.000 0.000 0.679 9 G C -0.058 174.897 174.900 0.091 0.000 1.239 9 G CA -0.584 44.547 45.100 0.053 0.000 1.049 9 G HN 0.968 nan 8.290 nan 0.000 0.539 10 G N 0.671 109.544 108.800 0.123 0.000 3.882 10 G HA2 0.663 4.623 3.960 0.000 0.000 0.283 10 G HA3 0.663 4.623 3.960 0.000 0.000 0.283 10 G C 0.787 175.816 174.900 0.214 0.000 1.283 10 G CA 0.862 46.061 45.100 0.165 0.000 1.402 10 G HN 1.256 nan 8.290 nan 0.000 0.618 11 G N -0.769 108.145 108.800 0.190 0.000 3.119 11 G HA2 0.374 4.334 3.960 0.000 0.000 0.206 11 G HA3 0.374 4.334 3.960 0.000 0.000 0.206 11 G C 1.087 176.218 174.900 0.384 0.000 1.313 11 G CA 0.029 45.284 45.100 0.258 0.000 1.010 11 G HN 0.033 nan 8.290 nan 0.000 0.578 12 V N 1.021 121.168 119.914 0.388 0.000 2.252 12 V HA -0.148 3.972 4.120 0.000 0.000 0.249 12 V C 3.090 179.287 176.094 0.171 0.000 1.056 12 V CA 2.788 65.305 62.300 0.362 0.000 1.022 12 V CB -1.210 30.707 31.823 0.156 0.000 0.641 12 V HN 0.804 nan 8.190 nan 0.000 0.445 13 G N -0.332 108.525 108.800 0.096 0.000 2.421 13 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 13 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 13 G C 1.618 176.533 174.900 0.024 0.000 1.171 13 G CA 0.957 46.084 45.100 0.046 0.000 0.775 13 G HN 0.607 nan 8.290 nan 0.000 0.543 14 G N 1.124 109.947 108.800 0.039 0.000 2.433 14 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 14 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 14 G C 1.698 176.573 174.900 -0.043 0.000 1.186 14 G CA 0.899 46.012 45.100 0.021 0.000 0.779 14 G HN 0.283 nan 8.290 nan 0.000 0.543 15 I N 1.951 122.466 120.570 -0.093 0.000 2.151 15 I HA -0.205 3.965 4.170 0.000 0.000 0.243 15 I C 3.239 179.072 176.117 -0.474 0.000 1.080 15 I CA 1.504 62.572 61.300 -0.387 0.000 1.339 15 I CB -1.261 36.418 38.000 -0.535 0.000 1.039 15 I HN 0.277 nan 8.210 nan 0.000 0.409 16 A N 0.371 123.043 122.820 -0.247 0.000 1.897 16 A HA -0.151 4.170 4.320 0.000 0.000 0.215 16 A C 2.395 179.919 177.584 -0.099 0.000 1.181 16 A CA 2.146 54.077 52.037 -0.176 0.000 0.620 16 A CB -1.004 17.968 19.000 -0.045 0.000 0.821 16 A HN 0.442 nan 8.150 nan 0.000 0.443 17 T N 0.635 115.148 114.554 -0.069 0.000 2.708 17 T HA -0.046 4.304 4.350 0.000 0.000 0.266 17 T C 2.209 176.889 174.700 -0.033 0.000 1.037 17 T CA 1.613 63.681 62.100 -0.053 0.000 1.146 17 T CB -0.538 68.305 68.868 -0.042 0.000 0.865 17 T HN 0.576 nan 8.240 nan 0.000 0.435 18 A N 0.712 123.525 122.820 -0.011 0.000 1.933 18 A HA -0.096 4.224 4.320 0.000 0.000 0.218 18 A C 2.098 179.784 177.584 0.170 0.000 1.175 18 A CA 1.335 53.416 52.037 0.073 0.000 0.628 18 A CB -0.909 18.157 19.000 0.109 0.000 0.814 18 A HN 0.504 nan 8.150 nan 0.000 0.444 19 Y N 0.297 120.527 120.300 -0.117 0.000 2.337 19 Y HA -0.036 4.514 4.550 0.000 0.000 0.293 19 Y C 2.427 178.226 175.900 -0.169 0.000 1.123 19 Y CA 0.369 58.359 58.100 -0.183 0.000 1.201 19 Y CB -0.623 37.674 38.460 -0.271 0.000 1.011 19 Y HN 0.339 nan 8.280 nan 0.000 0.545 20 N N 0.193 118.906 118.700 0.021 0.000 2.080 20 N HA -0.122 4.618 4.740 0.000 0.000 0.189 20 N C 2.001 177.449 175.510 -0.103 0.000 1.036 20 N CA 1.041 54.056 53.050 -0.059 0.000 0.846 20 N CB -0.479 37.965 38.487 -0.071 0.000 1.015 20 N HN 0.296 nan 8.380 nan 0.000 0.423 21 L N 0.840 122.011 121.223 -0.087 0.000 2.042 21 L HA -0.172 4.168 4.340 0.000 0.000 0.210 21 L C 2.618 179.446 176.870 -0.071 0.000 1.076 21 L CA 1.085 55.865 54.840 -0.099 0.000 0.749 21 L CB -0.329 41.686 42.059 -0.074 0.000 0.893 21 L HN 0.099 nan 8.230 nan 0.000 0.432 22 R N 0.943 121.420 120.500 -0.039 0.000 2.073 22 R HA -0.162 4.178 4.340 0.000 0.000 0.234 22 R C 1.814 178.066 176.300 -0.079 0.000 1.134 22 R CA 2.073 58.147 56.100 -0.044 0.000 0.952 22 R CB -0.689 29.585 30.300 -0.043 0.000 0.850 22 R HN 0.333 nan 8.270 nan 0.000 0.433 23 N N -0.696 117.939 118.700 -0.109 0.000 2.381 23 N HA -0.063 4.677 4.740 0.000 0.000 0.182 23 N C 0.828 176.281 175.510 -0.095 0.000 1.025 23 N CA 0.778 53.760 53.050 -0.113 0.000 0.888 23 N CB -0.001 38.408 38.487 -0.129 0.000 0.965 23 N HN 0.106 nan 8.380 nan 0.000 0.438 24 L N -0.511 120.644 121.223 -0.114 0.000 2.446 24 L HA 0.285 4.625 4.340 0.000 0.000 0.219 24 L C 0.157 176.971 176.870 -0.094 0.000 1.116 24 L CA 0.789 55.550 54.840 -0.132 0.000 0.844 24 L CB 0.105 42.022 42.059 -0.237 0.000 0.970 24 L HN 0.159 nan 8.230 nan 0.000 0.457 25 M N -1.188 118.369 119.600 -0.072 0.000 2.400 25 M HA 0.227 4.707 4.480 0.000 0.000 0.192 25 M C -2.156 174.130 176.300 -0.024 0.000 0.977 25 M CA -1.015 54.259 55.300 -0.043 0.000 0.965 25 M CB 1.431 34.005 32.600 -0.044 0.000 2.816 25 M HN -0.217 nan 8.290 nan 0.000 0.413 26 P HA -0.087 nan 4.420 nan 0.000 0.216 26 P C 0.009 177.313 177.300 0.006 0.000 1.150 26 P CA 1.330 64.425 63.100 -0.008 0.000 0.837 26 P CB 0.041 31.736 31.700 -0.009 0.000 0.786 27 D N -0.787 119.619 120.400 0.010 0.000 3.032 27 D HA 0.179 4.819 4.640 0.000 0.000 0.241 27 D C -0.739 175.582 176.300 0.034 0.000 1.196 27 D CA -0.073 53.939 54.000 0.020 0.000 0.927 27 D CB -0.833 39.978 40.800 0.019 0.000 1.129 27 D HN -0.123 nan 8.370 nan 0.000 0.458 28 L N 1.026 122.273 121.223 0.040 0.000 2.439 28 L HA 0.389 4.729 4.340 0.000 0.000 0.270 28 L C -0.840 176.081 176.870 0.086 0.000 0.972 28 L CA -0.885 53.995 54.840 0.066 0.000 0.836 28 L CB 1.555 43.645 42.059 0.051 0.000 1.255 28 L HN -0.192 nan 8.230 nan 0.000 0.404 29 K N 5.236 125.706 120.400 0.116 0.000 2.349 29 K HA 0.547 4.867 4.320 0.000 0.000 0.288 29 K C -1.171 175.594 176.600 0.274 0.000 1.058 29 K CA 0.073 56.445 56.287 0.142 0.000 0.953 29 K CB 0.322 32.859 32.500 0.061 0.000 0.997 29 K HN 0.648 nan 8.250 nan 0.000 0.477 30 I N 3.564 124.271 120.570 0.229 0.000 2.478 30 I HA 0.181 4.351 4.170 0.000 0.000 0.287 30 I C -0.705 175.548 176.117 0.228 0.000 1.042 30 I CA -0.683 60.746 61.300 0.217 0.000 1.067 30 I CB 2.398 40.482 38.000 0.140 0.000 1.233 30 I HN 0.528 nan 8.210 nan 0.000 0.431 31 T N 6.919 121.613 114.554 0.233 0.000 2.792 31 T HA 0.528 4.878 4.350 0.000 0.000 0.280 31 T C -0.610 174.173 174.700 0.139 0.000 0.990 31 T CA -0.380 61.847 62.100 0.211 0.000 0.960 31 T CB 1.575 70.617 68.868 0.290 0.000 0.939 31 T HN 0.315 nan 8.240 nan 0.000 0.439 32 L N 4.728 126.058 121.223 0.177 0.000 2.307 32 L HA 0.688 5.028 4.340 0.000 0.000 0.284 32 L C -1.206 175.750 176.870 0.144 0.000 1.023 32 L CA -0.746 54.208 54.840 0.189 0.000 0.810 32 L CB 0.695 42.919 42.059 0.275 0.000 1.231 32 L HN 0.630 nan 8.230 nan 0.000 0.423 33 I N 4.228 124.838 120.570 0.068 0.000 2.389 33 I HA 0.462 4.632 4.170 0.000 0.000 0.288 33 I C -0.434 175.693 176.117 0.017 0.000 0.999 33 I CA -0.221 61.057 61.300 -0.036 0.000 1.129 33 I CB 1.855 39.831 38.000 -0.040 0.000 1.288 33 I HN 0.539 nan 8.210 nan 0.000 0.444 34 S N 3.357 119.044 115.700 -0.021 0.000 2.546 34 S HA 0.247 4.717 4.470 0.000 0.000 0.272 34 S C 0.167 174.764 174.600 -0.005 0.000 1.140 34 S CA -0.756 57.486 58.200 0.070 0.000 0.920 34 S CB 1.310 64.678 63.200 0.280 0.000 1.083 34 S HN 0.726 nan 8.310 nan 0.000 0.476 35 D N 3.172 123.560 120.400 -0.020 0.000 2.269 35 D HA -0.015 4.625 4.640 0.000 0.000 0.208 35 D C 0.379 176.647 176.300 -0.053 0.000 0.963 35 D CA 0.699 54.673 54.000 -0.043 0.000 0.864 35 D CB -0.027 40.748 40.800 -0.043 0.000 0.936 35 D HN 0.404 nan 8.370 nan 0.000 0.505 36 R N 0.837 121.287 120.500 -0.084 0.000 2.346 36 R HA 0.286 4.626 4.340 0.000 0.000 0.311 36 R C -1.816 174.426 176.300 -0.096 0.000 0.983 36 R CA -1.713 54.245 56.100 -0.236 0.000 0.880 36 R CB 1.564 31.509 30.300 -0.592 0.000 1.100 36 R HN -0.012 nan 8.270 nan 0.000 0.453 37 P HA -0.090 nan 4.420 nan 0.000 0.242 37 P C -0.899 176.492 177.300 0.152 0.000 1.197 37 P CA 0.923 64.150 63.100 0.212 0.000 0.765 37 P CB 0.053 31.891 31.700 0.230 0.000 0.936 38 Y N -2.178 118.227 120.300 0.174 0.000 2.536 38 Y HA 0.641 5.191 4.550 0.000 0.000 0.347 38 Y C -0.737 175.253 175.900 0.150 0.000 1.000 38 Y CA -3.178 55.002 58.100 0.134 0.000 1.051 38 Y CB 0.301 38.865 38.460 0.174 0.000 1.259 38 Y HN -0.264 nan 8.280 nan 0.000 0.468 39 F N 2.395 122.492 119.950 0.244 0.000 2.438 39 F HA 0.733 5.260 4.527 0.000 0.000 0.356 39 F C 0.261 176.300 175.800 0.399 0.000 1.099 39 F CA -0.401 57.743 58.000 0.239 0.000 1.185 39 F CB 0.733 39.802 39.000 0.114 0.000 1.115 39 F HN 0.857 nan 8.300 nan 0.000 0.526 40 G N 5.917 114.499 108.800 -0.364 0.000 2.368 40 G HA2 0.326 4.286 3.960 0.000 0.000 0.320 40 G HA3 0.326 4.286 3.960 0.000 0.000 0.320 40 G C -1.660 172.784 174.900 -0.759 0.000 1.158 40 G CA -0.620 44.371 45.100 -0.182 0.000 0.912 40 G HN 0.678 nan 8.290 nan 0.000 0.456 41 F N 3.714 123.400 119.950 -0.440 0.000 2.494 41 F HA 0.238 4.765 4.527 0.000 0.000 0.351 41 F C 1.766 177.178 175.800 -0.646 0.000 1.205 41 F CA -0.352 57.448 58.000 -0.333 0.000 1.125 41 F CB 0.456 39.476 39.000 0.033 0.000 1.268 41 F HN 0.448 nan 8.300 nan 0.000 0.593 42 T N 5.144 118.950 114.554 -1.247 0.000 2.788 42 T HA -0.080 4.270 4.350 0.000 0.000 0.268 42 T C -0.801 173.287 174.700 -1.019 0.000 1.044 42 T CA 1.096 62.243 62.100 -1.588 0.000 1.139 42 T CB -0.877 67.442 68.868 -0.914 0.000 0.867 42 T HN 0.384 nan 8.240 nan 0.000 0.454 43 P HA 0.153 nan 4.420 nan 0.000 0.231 43 P C 0.759 178.034 177.300 -0.042 0.000 1.158 43 P CA 0.572 63.412 63.100 -0.432 0.000 0.763 43 P CB -0.191 31.212 31.700 -0.496 0.000 0.805 44 A N -2.376 120.435 122.820 -0.014 0.000 2.348 44 A HA 0.143 4.463 4.320 0.000 0.000 0.224 44 A C 1.288 179.188 177.584 0.527 0.000 1.227 44 A CA -0.107 52.124 52.037 0.323 0.000 0.885 44 A CB -0.911 18.305 19.000 0.361 0.000 0.933 44 A HN -0.036 nan 8.150 nan 0.000 0.506 45 F N 0.933 121.013 119.950 0.216 0.000 2.186 45 F HA 0.019 4.546 4.527 0.000 0.000 0.299 45 F C -0.520 175.422 175.800 0.236 0.000 1.090 45 F CA 0.647 58.765 58.000 0.197 0.000 1.307 45 F CB -1.956 37.124 39.000 0.133 0.000 1.019 45 F HN 0.189 nan 8.300 nan 0.000 0.489 46 P HA -0.138 nan 4.420 nan 0.000 0.215 46 P C 1.180 178.590 177.300 0.184 0.000 1.153 46 P CA 1.841 65.139 63.100 0.329 0.000 0.853 46 P CB -0.187 31.657 31.700 0.241 0.000 0.788 47 H N -1.286 117.928 119.070 0.239 0.000 2.387 47 H HA -0.074 4.482 4.556 0.000 0.000 0.299 47 H C 1.819 177.240 175.328 0.155 0.000 1.090 47 H CA 0.937 57.119 56.048 0.223 0.000 1.332 47 H CB -1.194 28.793 29.762 0.376 0.000 1.386 47 H HN 0.018 nan 8.280 nan 0.000 0.516 48 L N 0.703 122.141 121.223 0.358 0.000 2.083 48 L HA -0.071 4.269 4.340 0.000 0.000 0.209 48 L C 2.293 179.247 176.870 0.140 0.000 1.083 48 L CA 1.761 56.750 54.840 0.248 0.000 0.752 48 L CB -0.855 41.362 42.059 0.263 0.000 0.899 48 L HN 0.248 nan 8.230 nan 0.000 0.433 49 A N -0.969 121.943 122.820 0.154 0.000 1.969 49 A HA -0.139 4.181 4.320 0.000 0.000 0.218 49 A C 2.075 179.674 177.584 0.024 0.000 1.169 49 A CA 1.733 53.859 52.037 0.148 0.000 0.635 49 A CB -0.502 18.683 19.000 0.309 0.000 0.810 49 A HN 0.474 nan 8.150 nan 0.000 0.445 50 M N -1.240 118.240 119.600 -0.200 0.000 2.630 50 M HA 0.091 4.571 4.480 0.000 0.000 0.254 50 M C 1.515 177.516 176.300 -0.500 0.000 1.092 50 M CA 0.794 55.728 55.300 -0.610 0.000 1.087 50 M CB -1.309 30.375 32.600 -1.527 0.000 1.453 50 M HN 0.789 nan 8.290 nan 0.000 0.509 51 G N -0.717 107.981 108.800 -0.169 0.000 2.147 51 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 51 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 51 G C 0.135 175.156 174.900 0.202 0.000 1.005 51 G CA 0.145 45.258 45.100 0.022 0.000 0.713 51 G HN 0.560 nan 8.290 nan 0.000 0.515 52 W N -0.030 121.375 121.300 0.175 0.000 3.239 52 W HA 0.495 5.155 4.660 0.000 0.000 0.348 52 W C 0.850 177.471 176.519 0.171 0.000 1.183 52 W CA -0.576 56.873 57.345 0.174 0.000 1.819 52 W CB 0.008 29.594 29.460 0.210 0.000 1.091 52 W HN 0.091 nan 8.180 nan 0.000 0.629 53 R N 0.493 121.202 120.500 0.349 0.000 2.673 53 R HA 0.356 4.696 4.340 0.000 0.000 0.281 53 R C -0.193 176.229 176.300 0.205 0.000 0.991 53 R CA -0.887 55.368 56.100 0.258 0.000 0.896 53 R CB 2.072 32.533 30.300 0.268 0.000 1.201 53 R HN -0.099 nan 8.270 nan 0.000 0.457 54 K N 1.738 122.237 120.400 0.165 0.000 2.172 54 K HA 0.193 4.513 4.320 0.000 0.000 0.276 54 K C 1.014 177.712 176.600 0.163 0.000 1.013 54 K CA -0.302 56.079 56.287 0.156 0.000 0.913 54 K CB 1.074 33.647 32.500 0.122 0.000 1.055 54 K HN 0.427 nan 8.250 nan 0.000 0.461 55 F N 3.733 123.697 119.950 0.022 0.000 2.087 55 F HA -0.296 4.231 4.527 0.000 0.000 0.299 55 F C 2.237 178.024 175.800 -0.021 0.000 1.100 55 F CA 2.052 60.037 58.000 -0.025 0.000 1.226 55 F CB 0.123 39.067 39.000 -0.092 0.000 0.983 55 F HN 0.727 nan 8.300 nan 0.000 0.479 56 E N -0.467 119.707 120.200 -0.043 0.000 2.267 56 E HA -0.247 4.103 4.350 0.000 0.000 0.197 56 E C 1.301 177.827 176.600 -0.124 0.000 0.998 56 E CA 1.559 57.884 56.400 -0.125 0.000 0.830 56 E CB -0.668 29.051 29.700 0.031 0.000 0.751 56 E HN 0.469 nan 8.360 nan 0.000 0.491 57 D N 1.556 121.920 120.400 -0.060 0.000 2.183 57 D HA -0.050 4.590 4.640 0.000 0.000 0.203 57 D C 1.852 178.126 176.300 -0.043 0.000 0.969 57 D CA 1.172 55.156 54.000 -0.026 0.000 0.842 57 D CB -0.023 40.793 40.800 0.026 0.000 0.957 57 D HN 0.565 nan 8.370 nan 0.000 0.484 58 I N -1.724 118.803 120.570 -0.073 0.000 3.762 58 I HA 0.280 4.450 4.170 0.000 0.000 0.333 58 I C -0.303 175.771 176.117 -0.072 0.000 1.566 58 I CA -0.519 60.785 61.300 0.006 0.000 1.129 58 I CB 0.312 38.409 38.000 0.161 0.000 1.218 58 I HN -0.253 nan 8.210 nan 0.000 0.456 59 S N -0.146 115.413 115.700 -0.234 0.000 2.588 59 S HA 0.831 5.301 4.470 0.000 0.000 0.275 59 S C -0.768 173.797 174.600 -0.059 0.000 1.130 59 S CA -0.706 57.341 58.200 -0.256 0.000 0.855 59 S CB 2.478 65.095 63.200 -0.972 0.000 1.116 59 S HN 0.015 nan 8.310 nan 0.000 0.472 60 V N 1.682 121.667 119.914 0.119 0.000 2.488 60 V HA 0.459 4.579 4.120 0.000 0.000 0.293 60 V C -2.810 173.366 176.094 0.137 0.000 1.027 60 V CA -1.880 60.486 62.300 0.111 0.000 0.862 60 V CB 1.327 33.225 31.823 0.124 0.000 1.008 60 V HN 0.775 nan 8.190 nan 0.000 0.428 61 P HA 0.176 nan 4.420 nan 0.000 0.264 61 P C 0.686 177.974 177.300 -0.019 0.000 1.193 61 P CA 0.316 63.470 63.100 0.090 0.000 0.763 61 P CB 0.798 32.543 31.700 0.074 0.000 0.810 62 L N 2.944 124.081 121.223 -0.143 0.000 2.202 62 L HA -0.028 4.312 4.340 0.000 0.000 0.205 62 L C 2.355 178.936 176.870 -0.483 0.000 1.083 62 L CA 1.296 55.867 54.840 -0.449 0.000 0.790 62 L CB -0.770 40.707 42.059 -0.971 0.000 0.942 62 L HN 0.360 nan 8.230 nan 0.000 0.452 63 A N 0.867 123.520 122.820 -0.278 0.000 1.902 63 A HA -0.092 4.228 4.320 0.000 0.000 0.217 63 A C -0.169 177.422 177.584 0.012 0.000 1.181 63 A CA 1.526 53.601 52.037 0.063 0.000 0.623 63 A CB -1.714 17.463 19.000 0.295 0.000 0.818 63 A HN 0.308 nan 8.150 nan 0.000 0.443 64 P HA 0.029 nan 4.420 nan 0.000 0.236 64 P C 1.255 178.483 177.300 -0.120 0.000 1.177 64 P CA 0.373 63.443 63.100 -0.050 0.000 0.773 64 P CB 0.146 31.826 31.700 -0.033 0.000 0.878 65 L N -1.031 120.103 121.223 -0.149 0.000 2.185 65 L HA 0.121 4.461 4.340 0.000 0.000 0.198 65 L C 2.131 178.807 176.870 -0.324 0.000 1.079 65 L CA 1.247 55.951 54.840 -0.226 0.000 0.780 65 L CB -1.165 40.821 42.059 -0.123 0.000 0.955 65 L HN -0.250 nan 8.230 nan 0.000 0.462 66 L N 0.234 121.360 121.223 -0.162 0.000 2.081 66 L HA -0.162 4.178 4.340 0.000 0.000 0.212 66 L C -0.393 176.420 176.870 -0.095 0.000 1.080 66 L CA 1.192 56.004 54.840 -0.046 0.000 0.754 66 L CB -2.073 40.021 42.059 0.060 0.000 0.893 66 L HN 0.264 nan 8.230 nan 0.000 0.433 67 P HA -0.212 nan 4.420 nan 0.000 0.216 67 P C 1.235 178.411 177.300 -0.207 0.000 1.150 67 P CA 1.412 64.454 63.100 -0.097 0.000 0.843 67 P CB -0.056 31.601 31.700 -0.071 0.000 0.787 68 K N -1.731 118.419 120.400 -0.418 0.000 2.360 68 K HA -0.094 4.226 4.320 0.000 0.000 0.201 68 K C 0.426 176.673 176.600 -0.589 0.000 1.046 68 K CA 1.044 56.979 56.287 -0.587 0.000 0.940 68 K CB -0.382 31.591 32.500 -0.877 0.000 0.748 68 K HN 0.251 nan 8.250 nan 0.000 0.465 69 F N 0.656 120.530 119.950 -0.127 0.000 2.791 69 F HA 0.225 4.752 4.527 0.000 0.000 0.308 69 F C -0.422 175.321 175.800 -0.095 0.000 1.138 69 F CA -1.254 56.646 58.000 -0.167 0.000 1.294 69 F CB -0.965 37.847 39.000 -0.313 0.000 0.975 69 F HN -0.025 nan 8.300 nan 0.000 0.512 70 N N 1.323 120.040 118.700 0.028 0.000 2.714 70 N HA -0.229 4.512 4.740 0.000 0.000 0.252 70 N C -0.783 174.769 175.510 0.071 0.000 1.014 70 N CA 0.252 53.322 53.050 0.033 0.000 0.735 70 N CB -1.096 37.408 38.487 0.028 0.000 0.924 70 N HN 0.340 nan 8.380 nan 0.000 0.540 71 I N 0.249 120.874 120.570 0.092 0.000 2.436 71 I HA 0.160 4.330 4.170 0.000 0.000 0.289 71 I C 0.370 176.573 176.117 0.143 0.000 1.010 71 I CA -0.659 60.723 61.300 0.136 0.000 1.098 71 I CB 1.811 39.926 38.000 0.190 0.000 1.266 71 I HN 0.121 nan 8.210 nan 0.000 0.434 72 E N 6.292 126.583 120.200 0.153 0.000 2.290 72 E HA 0.187 4.537 4.350 0.000 0.000 0.277 72 E C -1.524 175.216 176.600 0.233 0.000 1.035 72 E CA -0.326 56.167 56.400 0.156 0.000 0.873 72 E CB 0.924 30.697 29.700 0.120 0.000 1.029 72 E HN 0.442 nan 8.360 nan 0.000 0.419 73 F N 5.760 125.741 119.950 0.051 0.000 2.427 73 F HA 0.437 4.964 4.527 0.000 0.000 0.346 73 F C -0.748 175.076 175.800 0.041 0.000 1.120 73 F CA -0.814 57.217 58.000 0.050 0.000 1.033 73 F CB 0.688 39.717 39.000 0.047 0.000 1.126 73 F HN 0.379 nan 8.300 nan 0.000 0.462 74 I N 5.833 126.060 120.570 -0.572 0.000 2.382 74 I HA 0.158 4.328 4.170 0.000 0.000 0.285 74 I C -0.403 175.189 176.117 -0.875 0.000 1.007 74 I CA -0.614 60.363 61.300 -0.539 0.000 1.142 74 I CB 1.306 39.174 38.000 -0.220 0.000 1.289 74 I HN 0.520 nan 8.210 nan 0.000 0.453 75 N N 6.768 125.000 118.700 -0.780 0.000 3.245 75 N HA 0.191 4.931 4.740 0.000 0.000 0.296 75 N C -0.728 174.640 175.510 -0.237 0.000 1.254 75 N CA 0.207 52.924 53.050 -0.555 0.000 1.190 75 N CB 0.108 38.449 38.487 -0.244 0.000 1.460 75 N HN 0.572 nan 8.380 nan 0.000 0.538 76 E N -0.296 119.777 120.200 -0.211 0.000 2.446 76 E HA 0.245 4.595 4.350 0.000 0.000 0.276 76 E C -0.957 175.590 176.600 -0.088 0.000 0.969 76 E CA -0.960 55.372 56.400 -0.114 0.000 0.800 76 E CB 1.991 31.633 29.700 -0.096 0.000 1.341 76 E HN 0.086 nan 8.360 nan 0.000 0.460 77 K N 0.751 121.117 120.400 -0.057 0.000 2.237 77 K HA 0.403 4.723 4.320 0.000 0.000 0.270 77 K C -0.897 175.680 176.600 -0.038 0.000 1.015 77 K CA -0.149 56.113 56.287 -0.042 0.000 0.949 77 K CB 0.957 33.438 32.500 -0.031 0.000 0.976 77 K HN 0.554 nan 8.250 nan 0.000 0.472 78 A N 3.567 126.368 122.820 -0.032 0.000 2.302 78 A HA 0.084 4.404 4.320 0.000 0.000 0.295 78 A C 0.869 178.442 177.584 -0.019 0.000 1.235 78 A CA -0.283 51.739 52.037 -0.025 0.000 0.876 78 A CB 0.559 19.544 19.000 -0.026 0.000 1.133 78 A HN 1.028 nan 8.150 nan 0.000 0.533 79 E N 2.117 122.308 120.200 -0.015 0.000 2.030 79 E HA -0.012 4.338 4.350 0.000 0.000 0.189 79 E C 0.585 177.180 176.600 -0.008 0.000 0.974 79 E CA 1.300 57.693 56.400 -0.011 0.000 0.807 79 E CB 0.144 29.839 29.700 -0.009 0.000 0.771 79 E HN 0.805 nan 8.360 nan 0.000 0.451 80 S N -0.869 114.827 115.700 -0.006 0.000 2.618 80 S HA 0.589 5.059 4.470 0.000 0.000 0.277 80 S C -0.694 173.906 174.600 0.000 0.000 1.138 80 S CA -0.993 57.205 58.200 -0.004 0.000 0.844 80 S CB 1.595 64.794 63.200 -0.003 0.000 1.127 80 S HN 0.153 nan 8.310 nan 0.000 0.474 81 I N 1.355 121.923 120.570 -0.004 0.000 2.465 81 I HA 0.409 4.579 4.170 0.000 0.000 0.291 81 I C -1.259 174.854 176.117 -0.006 0.000 1.014 81 I CA -0.371 60.933 61.300 0.007 0.000 1.093 81 I CB 1.986 39.974 38.000 -0.019 0.000 1.267 81 I HN 0.672 nan 8.210 nan 0.000 0.431 82 D N 8.538 128.945 120.400 0.012 0.000 2.479 82 D HA 0.279 4.919 4.640 0.000 0.000 0.247 82 D C -1.795 174.461 176.300 -0.074 0.000 1.119 82 D CA -2.183 51.797 54.000 -0.034 0.000 0.922 82 D CB 1.498 42.283 40.800 -0.024 0.000 1.014 82 D HN 0.183 nan 8.370 nan 0.000 0.510 83 P HA -0.002 nan 4.420 nan 0.000 0.233 83 P C 0.526 177.609 177.300 -0.362 0.000 1.167 83 P CA 0.413 63.284 63.100 -0.381 0.000 0.770 83 P CB 0.841 31.976 31.700 -0.942 0.000 0.837 84 D N 0.580 120.866 120.400 -0.190 0.000 2.137 84 D HA -0.010 4.630 4.640 0.000 0.000 0.202 84 D C 1.942 178.210 176.300 -0.054 0.000 0.970 84 D CA 1.187 55.175 54.000 -0.019 0.000 0.837 84 D CB -0.470 40.349 40.800 0.031 0.000 0.981 84 D HN 0.128 nan 8.370 nan 0.000 0.475 85 A N 0.356 123.123 122.820 -0.088 0.000 2.218 85 A HA -0.003 4.317 4.320 0.000 0.000 0.209 85 A C 0.264 177.726 177.584 -0.204 0.000 1.168 85 A CA 0.061 52.036 52.037 -0.104 0.000 0.804 85 A CB -0.276 18.681 19.000 -0.071 0.000 0.834 85 A HN 0.118 nan 8.150 nan 0.000 0.482 86 N N -0.048 118.465 118.700 -0.310 0.000 2.727 86 N HA -0.114 4.626 4.740 0.000 0.000 0.251 86 N C -0.798 174.244 175.510 -0.779 0.000 1.040 86 N CA 1.509 54.082 53.050 -0.794 0.000 0.712 86 N CB -1.657 36.347 38.487 -0.806 0.000 0.912 86 N HN 0.461 nan 8.380 nan 0.000 0.545 87 T N -1.267 113.182 114.554 -0.174 0.000 2.893 87 T HA 0.631 4.981 4.350 0.000 0.000 0.293 87 T C -0.087 174.742 174.700 0.215 0.000 1.027 87 T CA -0.609 61.521 62.100 0.050 0.000 0.988 87 T CB 2.551 71.415 68.868 -0.008 0.000 1.043 87 T HN -0.101 nan 8.240 nan 0.000 0.461 88 V N 2.731 122.769 119.914 0.207 0.000 2.513 88 V HA 0.593 4.713 4.120 0.000 0.000 0.299 88 V C -0.024 176.105 176.094 0.058 0.000 1.035 88 V CA -0.590 61.775 62.300 0.108 0.000 0.889 88 V CB 1.990 33.851 31.823 0.064 0.000 0.988 88 V HN 1.057 nan 8.190 nan 0.000 0.440 89 T N 2.992 117.564 114.554 0.030 0.000 2.792 89 T HA 0.491 4.841 4.350 0.000 0.000 0.280 89 T C 0.250 174.951 174.700 0.002 0.000 0.990 89 T CA -0.477 61.632 62.100 0.015 0.000 0.960 89 T CB 1.420 70.294 68.868 0.010 0.000 0.939 89 T HN 0.905 nan 8.240 nan 0.000 0.439 90 T N 0.679 115.231 114.554 -0.004 0.000 2.810 90 T HA 0.262 4.612 4.350 0.000 0.000 0.277 90 T C 1.300 175.991 174.700 -0.016 0.000 0.973 90 T CA -0.568 61.522 62.100 -0.017 0.000 0.949 90 T CB 0.959 69.811 68.868 -0.028 0.000 1.075 90 T HN 0.536 nan 8.240 nan 0.000 0.537 91 Q N -0.145 119.642 119.800 -0.021 0.000 2.172 91 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 91 Q C 2.224 178.215 176.000 -0.015 0.000 0.964 91 Q CA 1.355 57.147 55.803 -0.017 0.000 0.855 91 Q CB -0.224 28.502 28.738 -0.020 0.000 0.918 91 Q HN 0.881 nan 8.270 nan 0.000 0.444 92 S N -1.995 113.694 115.700 -0.018 0.000 2.561 92 S HA 0.164 4.634 4.470 0.000 0.000 0.225 92 S C 1.272 175.865 174.600 -0.011 0.000 0.977 92 S CA 0.580 58.771 58.200 -0.015 0.000 0.926 92 S CB 0.639 63.828 63.200 -0.019 0.000 0.769 92 S HN 0.580 nan 8.310 nan 0.000 0.533 93 G N 1.088 109.883 108.800 -0.010 0.000 2.201 93 G HA2 -0.249 3.711 3.960 0.000 0.000 0.212 93 G HA3 -0.249 3.711 3.960 0.000 0.000 0.212 93 G C -0.025 174.873 174.900 -0.003 0.000 0.994 93 G CA -0.083 45.014 45.100 -0.006 0.000 0.644 93 G HN 0.749 nan 8.290 nan 0.000 0.508 94 K N 1.594 121.991 120.400 -0.005 0.000 2.402 94 K HA 0.373 4.693 4.320 0.000 0.000 0.285 94 K C 0.299 176.905 176.600 0.009 0.000 1.054 94 K CA 0.020 56.307 56.287 -0.000 0.000 1.001 94 K CB 0.180 32.676 32.500 -0.006 0.000 0.946 94 K HN 0.194 nan 8.250 nan 0.000 0.473 95 K N 5.182 125.591 120.400 0.015 0.000 2.234 95 K HA 0.298 4.618 4.320 0.000 0.000 0.282 95 K C -0.543 176.083 176.600 0.045 0.000 1.039 95 K CA -0.445 55.857 56.287 0.026 0.000 0.928 95 K CB 0.792 33.302 32.500 0.017 0.000 1.039 95 K HN 0.578 nan 8.250 nan 0.000 0.470 96 I N 2.722 123.334 120.570 0.071 0.000 2.439 96 I HA 0.157 4.327 4.170 0.000 0.000 0.285 96 I C -0.148 176.056 176.117 0.145 0.000 1.021 96 I CA -0.968 60.403 61.300 0.119 0.000 1.091 96 I CB 1.830 39.912 38.000 0.137 0.000 1.242 96 I HN 0.545 nan 8.210 nan 0.000 0.439 97 E N 6.468 126.751 120.200 0.138 0.000 2.383 97 E HA 0.272 4.622 4.350 0.000 0.000 0.264 97 E C -1.487 175.222 176.600 0.181 0.000 1.050 97 E CA 0.099 56.549 56.400 0.083 0.000 0.896 97 E CB 0.681 30.408 29.700 0.045 0.000 0.982 97 E HN 0.414 nan 8.360 nan 0.000 0.424 98 Y N 0.632 120.933 120.300 0.002 0.000 2.553 98 Y HA 0.491 5.041 4.550 0.000 0.000 0.347 98 Y C -0.028 175.829 175.900 -0.072 0.000 1.019 98 Y CA -0.961 57.087 58.100 -0.087 0.000 1.032 98 Y CB 1.527 39.904 38.460 -0.140 0.000 1.284 98 Y HN 0.389 nan 8.280 nan 0.000 0.466 99 D N 0.806 121.250 120.400 0.073 0.000 2.259 99 D HA 0.029 4.669 4.640 0.000 0.000 0.216 99 D C -0.666 175.429 176.300 -0.341 0.000 0.961 99 D CA 1.474 55.371 54.000 -0.171 0.000 0.878 99 D CB 0.271 40.982 40.800 -0.149 0.000 1.009 99 D HN 0.495 nan 8.370 nan 0.000 0.490 100 Y N -0.214 120.278 120.300 0.319 0.000 2.512 100 Y HA 0.479 5.029 4.550 0.000 0.000 0.348 100 Y C -0.544 175.422 175.900 0.111 0.000 0.990 100 Y CA -1.145 57.137 58.100 0.304 0.000 1.033 100 Y CB 2.014 40.597 38.460 0.205 0.000 1.259 100 Y HN -0.264 nan 8.280 nan 0.000 0.461 101 L N 2.751 124.037 121.223 0.105 0.000 2.362 101 L HA 0.812 5.152 4.340 0.000 0.000 0.275 101 L C -1.576 175.314 176.870 0.034 0.000 0.998 101 L CA -0.674 54.007 54.840 -0.266 0.000 0.820 101 L CB 1.682 43.238 42.059 -0.839 0.000 1.270 101 L HN 0.465 nan 8.230 nan 0.000 0.415 102 V N 6.658 126.574 119.914 0.003 0.000 2.334 102 V HA 0.427 4.547 4.120 0.000 0.000 0.281 102 V C 0.131 176.240 176.094 0.025 0.000 1.016 102 V CA -0.433 61.912 62.300 0.076 0.000 0.832 102 V CB 1.255 33.107 31.823 0.049 0.000 0.999 102 V HN 0.592 nan 8.190 nan 0.000 0.439 103 I N 4.176 124.774 120.570 0.047 0.000 2.352 103 I HA 0.610 4.780 4.170 0.000 0.000 0.290 103 I C 0.626 176.773 176.117 0.050 0.000 1.036 103 I CA -0.016 61.300 61.300 0.026 0.000 1.336 103 I CB 1.259 39.270 38.000 0.019 0.000 1.407 103 I HN 0.674 nan 8.210 nan 0.000 0.497 104 A N 3.554 126.393 122.820 0.032 0.000 3.415 104 A HA 0.280 4.600 4.320 0.000 0.000 0.244 104 A C 0.695 178.290 177.584 0.018 0.000 0.988 104 A CA -0.412 51.646 52.037 0.035 0.000 0.991 104 A CB -0.298 18.726 19.000 0.041 0.000 1.240 104 A HN 0.754 nan 8.150 nan 0.000 0.541 105 T N -2.527 112.030 114.554 0.004 0.000 3.100 105 T HA 0.444 4.794 4.350 0.000 0.000 0.253 105 T C 1.354 176.030 174.700 -0.040 0.000 1.118 105 T CA 0.956 63.047 62.100 -0.014 0.000 1.058 105 T CB -0.193 68.665 68.868 -0.018 0.000 0.953 105 T HN 2.118 nan 8.240 nan 0.000 0.515 106 G N 2.694 111.466 108.800 -0.046 0.000 2.645 106 G HA2 -0.149 3.811 3.960 0.000 0.000 0.246 106 G HA3 -0.149 3.811 3.960 0.000 0.000 0.246 106 G C -2.709 172.089 174.900 -0.169 0.000 1.322 106 G CA -0.457 44.581 45.100 -0.102 0.000 0.898 106 G HN 0.539 nan 8.290 nan 0.000 0.573 107 P HA 0.400 nan 4.420 nan 0.000 0.278 107 P C -0.812 176.297 177.300 -0.320 0.000 1.238 107 P CA -0.103 62.674 63.100 -0.539 0.000 0.794 107 P CB 1.334 32.170 31.700 -1.440 0.000 0.955 108 K N 3.484 123.770 120.400 -0.190 0.000 2.339 108 K HA 0.366 4.686 4.320 0.000 0.000 0.264 108 K C -0.354 176.213 176.600 -0.054 0.000 0.986 108 K CA -0.641 55.592 56.287 -0.090 0.000 0.866 108 K CB 0.112 32.592 32.500 -0.035 0.000 1.103 108 K HN 0.354 nan 8.250 nan 0.000 0.441 109 L N 3.921 125.104 121.223 -0.068 0.000 2.453 109 L HA 0.201 4.541 4.340 0.000 0.000 0.272 109 L C -0.437 176.313 176.870 -0.199 0.000 1.182 109 L CA -0.593 54.158 54.840 -0.148 0.000 0.858 109 L CB 0.757 42.658 42.059 -0.263 0.000 1.120 109 L HN 0.307 nan 8.230 nan 0.000 0.474 110 V N 3.878 123.636 119.914 -0.260 0.000 2.376 110 V HA 0.265 4.385 4.120 0.000 0.000 0.287 110 V C -0.377 175.528 176.094 -0.316 0.000 1.015 110 V CA -0.342 61.845 62.300 -0.187 0.000 0.834 110 V CB 1.175 32.957 31.823 -0.068 0.000 1.001 110 V HN 0.400 nan 8.190 nan 0.000 0.428 111 F N 3.270 123.212 119.950 -0.014 0.000 2.499 111 F HA 0.386 4.913 4.527 0.000 0.000 0.353 111 F C 1.613 177.375 175.800 -0.062 0.000 1.196 111 F CA -0.371 57.599 58.000 -0.051 0.000 1.244 111 F CB 0.636 39.594 39.000 -0.070 0.000 1.577 111 F HN 0.595 nan 8.300 nan 0.000 0.614 112 G N 1.382 110.195 108.800 0.022 0.000 2.744 112 G HA2 0.188 4.148 3.960 0.000 0.000 0.211 112 G HA3 0.188 4.148 3.960 0.000 0.000 0.211 112 G C 0.681 175.565 174.900 -0.027 0.000 1.143 112 G CA 0.276 45.370 45.100 -0.009 0.000 0.788 112 G HN 0.601 nan 8.290 nan 0.000 0.534 113 A N 0.393 123.187 122.820 -0.042 0.000 2.309 113 A HA 0.580 4.900 4.320 0.000 0.000 0.298 113 A C -0.018 177.525 177.584 -0.068 0.000 1.165 113 A CA -0.504 51.479 52.037 -0.090 0.000 0.821 113 A CB 0.726 19.614 19.000 -0.186 0.000 1.102 113 A HN 0.167 nan 8.150 nan 0.000 0.500 114 E N 1.419 121.578 120.200 -0.070 0.000 2.493 114 E HA 0.362 4.712 4.350 0.000 0.000 0.255 114 E C 1.258 177.813 176.600 -0.075 0.000 0.999 114 E CA 1.651 58.016 56.400 -0.060 0.000 0.934 114 E CB -0.183 29.485 29.700 -0.053 0.000 0.940 114 E HN 1.532 nan 8.360 nan 0.000 0.473 115 G N 3.819 112.577 108.800 -0.071 0.000 2.179 115 G HA2 -0.417 3.543 3.960 0.000 0.000 0.260 115 G HA3 -0.417 3.543 3.960 0.000 0.000 0.260 115 G C 0.958 175.789 174.900 -0.114 0.000 0.977 115 G CA 0.620 45.668 45.100 -0.088 0.000 0.641 115 G HN 0.609 nan 8.290 nan 0.000 0.533 116 Q N -0.026 119.710 119.800 -0.107 0.000 2.084 116 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 116 Q C 2.215 178.082 176.000 -0.220 0.000 0.978 116 Q CA 1.772 57.508 55.803 -0.113 0.000 0.844 116 Q CB -0.188 28.538 28.738 -0.020 0.000 0.898 116 Q HN 0.721 nan 8.270 nan 0.000 0.426 117 E N -0.584 119.437 120.200 -0.298 0.000 2.208 117 E HA -0.180 4.170 4.350 0.000 0.000 0.193 117 E C 1.397 177.750 176.600 -0.412 0.000 0.988 117 E CA 0.964 56.996 56.400 -0.613 0.000 0.828 117 E CB 0.306 29.656 29.700 -0.584 0.000 0.763 117 E HN 0.361 nan 8.360 nan 0.000 0.478 118 E N 0.405 120.455 120.200 -0.249 0.000 2.030 118 E HA -0.021 4.330 4.350 0.000 0.000 0.189 118 E C 1.378 177.876 176.600 -0.170 0.000 0.974 118 E CA 1.006 57.297 56.400 -0.182 0.000 0.807 118 E CB 0.044 29.669 29.700 -0.125 0.000 0.771 118 E HN 0.180 nan 8.360 nan 0.000 0.451 119 N N -0.320 118.286 118.700 -0.155 0.000 2.236 119 N HA 0.112 4.852 4.740 0.000 0.000 0.196 119 N C 0.196 175.610 175.510 -0.160 0.000 1.114 119 N CA 0.084 53.054 53.050 -0.133 0.000 0.859 119 N CB 0.967 39.394 38.487 -0.099 0.000 0.982 119 N HN -0.081 nan 8.380 nan 0.000 0.493 120 S N 0.168 115.755 115.700 -0.189 0.000 2.745 120 S HA 0.566 5.036 4.470 0.000 0.000 0.292 120 S C 0.014 174.454 174.600 -0.268 0.000 1.127 120 S CA -0.409 57.670 58.200 -0.203 0.000 1.007 120 S CB 1.186 64.329 63.200 -0.095 0.000 1.165 120 S HN 0.326 nan 8.310 nan 0.000 0.544 121 T N -0.984 113.389 114.554 -0.301 0.000 2.916 121 T HA 0.751 5.101 4.350 0.000 0.000 0.292 121 T C -0.589 173.990 174.700 -0.203 0.000 1.055 121 T CA -0.713 61.224 62.100 -0.272 0.000 1.009 121 T CB 1.493 70.188 68.868 -0.288 0.000 1.118 121 T HN 0.477 nan 8.240 nan 0.000 0.497 122 S N 0.039 115.655 115.700 -0.140 0.000 2.599 122 S HA 0.626 5.096 4.470 0.000 0.000 0.287 122 S C 0.105 174.723 174.600 0.030 0.000 1.105 122 S CA -0.988 57.195 58.200 -0.028 0.000 0.899 122 S CB 1.078 64.342 63.200 0.108 0.000 1.100 122 S HN 1.049 nan 8.310 nan 0.000 0.482 123 I N 0.157 120.764 120.570 0.062 0.000 4.050 123 I HA 0.395 4.565 4.170 0.000 0.000 0.327 123 I C 1.175 177.451 176.117 0.266 0.000 1.473 123 I CA -0.267 61.117 61.300 0.141 0.000 1.124 123 I CB -0.180 37.889 38.000 0.116 0.000 1.129 123 I HN 0.510 nan 8.210 nan 0.000 0.428 124 C N 1.677 121.146 119.300 0.280 0.000 2.468 124 C HA 0.121 4.581 4.460 0.000 0.000 0.277 124 C C 1.590 176.802 174.990 0.370 0.000 1.400 124 C CA 1.507 60.714 59.018 0.316 0.000 1.770 124 C CB -0.843 27.053 27.740 0.260 0.000 1.905 124 C HN 0.732 nan 8.230 nan 0.000 0.519 125 T N -3.263 111.432 114.554 0.235 0.000 2.907 125 T HA 0.622 4.972 4.350 0.000 0.000 0.292 125 T C 0.871 175.320 174.700 -0.418 0.000 1.043 125 T CA 0.064 62.171 62.100 0.012 0.000 1.003 125 T CB 1.676 70.478 68.868 -0.109 0.000 1.084 125 T HN 0.124 nan 8.240 nan 0.000 0.483 126 A N 1.524 123.811 122.820 -0.888 0.000 1.927 126 A HA -0.173 4.147 4.320 0.000 0.000 0.220 126 A C 2.035 179.393 177.584 -0.377 0.000 1.185 126 A CA 2.343 53.902 52.037 -0.797 0.000 0.639 126 A CB -1.182 17.552 19.000 -0.443 0.000 0.820 126 A HN 0.951 nan 8.150 nan 0.000 0.451 127 E N -0.726 119.299 120.200 -0.292 0.000 2.058 127 E HA -0.193 4.157 4.350 0.000 0.000 0.194 127 E C 1.831 178.347 176.600 -0.139 0.000 0.997 127 E CA 1.898 58.154 56.400 -0.241 0.000 0.801 127 E CB -0.465 29.069 29.700 -0.276 0.000 0.746 127 E HN 0.885 nan 8.360 nan 0.000 0.450 128 H N -0.670 118.360 119.070 -0.068 0.000 2.363 128 H HA 0.094 4.650 4.556 0.000 0.000 0.301 128 H C 2.027 177.333 175.328 -0.037 0.000 1.074 128 H CA 0.561 56.590 56.048 -0.031 0.000 1.354 128 H CB -0.011 29.774 29.762 0.037 0.000 1.397 128 H HN 0.213 nan 8.280 nan 0.000 0.516 129 A N 1.116 123.971 122.820 0.059 0.000 1.948 129 A HA -0.189 4.131 4.320 0.000 0.000 0.220 129 A C 2.293 179.899 177.584 0.037 0.000 1.177 129 A CA 1.415 53.480 52.037 0.046 0.000 0.636 129 A CB -0.796 18.195 19.000 -0.015 0.000 0.815 129 A HN 0.318 nan 8.150 nan 0.000 0.449 130 L N -0.250 120.962 121.223 -0.019 0.000 2.056 130 L HA -0.174 4.166 4.340 0.000 0.000 0.207 130 L C 2.685 179.560 176.870 0.008 0.000 1.078 130 L CA 1.583 56.412 54.840 -0.018 0.000 0.749 130 L CB -0.527 41.485 42.059 -0.079 0.000 0.901 130 L HN 0.668 nan 8.230 nan 0.000 0.433 131 E N -1.266 118.945 120.200 0.018 0.000 2.427 131 E HA -0.104 4.246 4.350 0.000 0.000 0.196 131 E C 1.655 178.279 176.600 0.040 0.000 1.028 131 E CA 1.143 57.556 56.400 0.021 0.000 0.864 131 E CB -0.317 29.393 29.700 0.016 0.000 0.813 131 E HN 0.351 nan 8.360 nan 0.000 0.514 132 T N 1.527 116.121 114.554 0.066 0.000 2.777 132 T HA -0.205 4.145 4.350 0.000 0.000 0.266 132 T C 1.850 176.641 174.700 0.151 0.000 1.040 132 T CA 1.489 63.668 62.100 0.130 0.000 1.141 132 T CB -0.154 68.807 68.868 0.156 0.000 0.868 132 T HN 0.243 nan 8.240 nan 0.000 0.444 133 Q N 0.930 120.786 119.800 0.094 0.000 2.096 133 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 133 Q C 2.075 178.088 176.000 0.020 0.000 0.982 133 Q CA 1.477 57.310 55.803 0.051 0.000 0.850 133 Q CB -0.064 28.699 28.738 0.043 0.000 0.901 133 Q HN 0.432 nan 8.270 nan 0.000 0.422 134 K N 0.041 120.457 120.400 0.027 0.000 2.211 134 K HA -0.136 4.184 4.320 0.000 0.000 0.204 134 K C 2.018 178.622 176.600 0.006 0.000 1.047 134 K CA 1.329 57.623 56.287 0.013 0.000 0.935 134 K CB 0.088 32.595 32.500 0.011 0.000 0.728 134 K HN 0.126 nan 8.250 nan 0.000 0.452 135 K N 0.384 120.813 120.400 0.048 0.000 2.166 135 K HA 0.058 4.378 4.320 0.000 0.000 0.201 135 K C 1.985 178.597 176.600 0.021 0.000 1.052 135 K CA 0.504 56.849 56.287 0.096 0.000 0.969 135 K CB 0.057 32.674 32.500 0.195 0.000 0.761 135 K HN 0.037 nan 8.250 nan 0.000 0.459 136 L N 1.193 122.346 121.223 -0.117 0.000 2.079 136 L HA -0.249 4.091 4.340 0.000 0.000 0.210 136 L C 2.512 178.839 176.870 -0.904 0.000 1.081 136 L CA 1.058 55.507 54.840 -0.652 0.000 0.752 136 L CB -0.333 41.364 42.059 -0.604 0.000 0.896 136 L HN 0.164 nan 8.230 nan 0.000 0.433 137 Q N 0.173 119.708 119.800 -0.441 0.000 2.133 137 Q HA -0.280 4.060 4.340 0.000 0.000 0.208 137 Q C 2.008 177.903 176.000 -0.175 0.000 0.991 137 Q CA 2.089 57.758 55.803 -0.224 0.000 0.867 137 Q CB -0.132 28.574 28.738 -0.053 0.000 0.911 137 Q HN 0.446 nan 8.270 nan 0.000 0.417 138 E N -0.791 119.317 120.200 -0.153 0.000 2.158 138 E HA -0.104 4.246 4.350 0.000 0.000 0.191 138 E C 1.668 178.207 176.600 -0.102 0.000 0.982 138 E CA 0.603 56.956 56.400 -0.078 0.000 0.823 138 E CB -0.405 29.281 29.700 -0.023 0.000 0.766 138 E HN 0.350 nan 8.360 nan 0.000 0.468 139 L N -0.063 121.025 121.223 -0.224 0.000 2.017 139 L HA -0.147 4.193 4.340 0.000 0.000 0.208 139 L C 1.840 178.646 176.870 -0.107 0.000 1.073 139 L CA 1.743 56.454 54.840 -0.214 0.000 0.745 139 L CB -0.795 41.010 42.059 -0.423 0.000 0.894 139 L HN 0.152 nan 8.230 nan 0.000 0.432 140 Y N 0.171 120.412 120.300 -0.098 0.000 2.128 140 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 140 Y C 2.669 178.534 175.900 -0.058 0.000 1.154 140 Y CA 0.803 58.853 58.100 -0.084 0.000 1.149 140 Y CB -1.780 36.636 38.460 -0.074 0.000 0.976 140 Y HN 0.306 nan 8.280 nan 0.000 0.505 141 A N 0.138 123.017 122.820 0.099 0.000 1.902 141 A HA -0.142 4.178 4.320 0.000 0.000 0.217 141 A C 0.901 178.498 177.584 0.021 0.000 1.181 141 A CA 1.501 53.567 52.037 0.049 0.000 0.623 141 A CB -0.557 18.462 19.000 0.031 0.000 0.818 141 A HN 0.483 nan 8.150 nan 0.000 0.443 142 N N 0.764 119.469 118.700 0.008 0.000 2.746 142 N HA 0.236 4.976 4.740 0.000 0.000 0.250 142 N C -3.191 172.316 175.510 -0.006 0.000 1.146 142 N CA -1.150 51.900 53.050 0.000 0.000 0.828 142 N CB 1.296 39.785 38.487 0.002 0.000 1.158 142 N HN 0.180 nan 8.380 nan 0.000 0.519 143 P HA 0.044 nan 4.420 nan 0.000 0.264 143 P C 0.244 177.533 177.300 -0.018 0.000 1.236 143 P CA 0.381 63.466 63.100 -0.026 0.000 0.811 143 P CB 0.573 32.232 31.700 -0.069 0.000 0.840 144 G N 4.516 113.319 108.800 0.005 0.000 3.016 144 G HA2 0.664 4.624 3.960 0.000 0.000 0.270 144 G HA3 0.664 4.624 3.960 0.000 0.000 0.270 144 G C -3.037 171.888 174.900 0.041 0.000 1.352 144 G CA -1.925 43.188 45.100 0.023 0.000 1.060 144 G HN 0.184 nan 8.290 nan 0.000 0.538 145 P HA 0.407 nan 4.420 nan 0.000 0.278 145 P C -0.681 176.688 177.300 0.115 0.000 1.238 145 P CA -0.413 62.730 63.100 0.071 0.000 0.794 145 P CB 1.617 33.357 31.700 0.066 0.000 0.955 146 V N 3.786 123.774 119.914 0.124 0.000 2.459 146 V HA 0.399 4.519 4.120 0.000 0.000 0.295 146 V C -0.080 176.105 176.094 0.151 0.000 1.029 146 V CA -0.557 61.859 62.300 0.193 0.000 0.874 146 V CB 2.115 34.051 31.823 0.188 0.000 0.985 146 V HN 0.232 nan 8.190 nan 0.000 0.438 147 V N 6.521 126.523 119.914 0.147 0.000 2.577 147 V HA 0.596 4.716 4.120 0.000 0.000 0.303 147 V C -0.486 175.538 176.094 -0.115 0.000 1.042 147 V CA -0.341 61.995 62.300 0.060 0.000 0.872 147 V CB 1.865 33.763 31.823 0.125 0.000 0.998 147 V HN 0.700 nan 8.190 nan 0.000 0.423 148 I N 3.046 123.444 120.570 -0.286 0.000 2.828 148 I HA 0.948 5.118 4.170 0.000 0.000 0.302 148 I C 0.549 175.995 176.117 -1.118 0.000 1.101 148 I CA -0.240 60.704 61.300 -0.593 0.000 1.031 148 I CB 2.474 40.434 38.000 -0.066 0.000 1.231 148 I HN 0.843 nan 8.210 nan 0.000 0.427 149 G N 3.026 110.939 108.800 -1.478 0.000 2.455 149 G HA2 0.585 4.545 3.960 0.000 0.000 0.223 149 G HA3 0.585 4.545 3.960 0.000 0.000 0.223 149 G C -2.146 172.409 174.900 -0.576 0.000 1.226 149 G CA 0.109 44.446 45.100 -1.272 0.000 0.948 149 G HN 0.897 nan 8.290 nan 0.000 0.478 150 A N -0.182 122.558 122.820 -0.133 0.000 2.393 150 A HA 0.792 5.112 4.320 0.000 0.000 0.306 150 A C 0.143 177.799 177.584 0.121 0.000 1.050 150 A CA -0.217 51.836 52.037 0.027 0.000 0.724 150 A CB 0.749 19.708 19.000 -0.068 0.000 1.248 150 A HN 1.812 nan 8.150 nan 0.000 0.424 151 I N -0.333 120.257 120.570 0.033 0.000 3.276 151 I HA 0.592 4.762 4.170 0.000 0.000 0.306 151 I C -2.501 173.587 176.117 -0.048 0.000 1.060 151 I CA -2.498 58.767 61.300 -0.057 0.000 1.133 151 I CB 0.440 38.366 38.000 -0.124 0.000 1.473 151 I HN 0.255 nan 8.210 nan 0.000 0.649 152 P HA 0.211 nan 4.420 nan 0.000 0.274 152 P C 0.502 177.767 177.300 -0.058 0.000 1.231 152 P CA 0.675 63.759 63.100 -0.027 0.000 0.790 152 P CB 0.975 32.662 31.700 -0.021 0.000 0.951 153 G N 0.184 108.960 108.800 -0.041 0.000 2.253 153 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 153 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 153 G C 0.208 175.016 174.900 -0.153 0.000 0.998 153 G CA 0.023 45.081 45.100 -0.070 0.000 0.621 153 G HN 0.560 nan 8.290 nan 0.000 0.524 154 V N 2.181 121.949 119.914 -0.243 0.000 2.928 154 V HA 0.430 4.550 4.120 0.000 0.000 0.307 154 V C 1.091 176.862 176.094 -0.538 0.000 1.105 154 V CA 1.084 63.058 62.300 -0.543 0.000 1.223 154 V CB 1.289 32.653 31.823 -0.766 0.000 0.930 154 V HN 1.194 nan 8.190 nan 0.000 0.499 158 G N 2.829 111.971 108.800 0.570 0.000 2.830 158 G HA2 -0.327 3.633 3.960 0.000 0.000 0.230 158 G HA3 -0.327 3.633 3.960 0.000 0.000 0.230 158 G C -0.842 174.322 174.900 0.440 0.000 1.172 158 G CA 2.115 47.441 45.100 0.376 0.000 0.764 158 G HN 0.266 nan 8.290 nan 0.000 0.640 159 P HA -0.013 nan 4.420 nan 0.000 0.218 159 P C 2.049 179.567 177.300 0.364 0.000 1.148 159 P CA 2.007 65.286 63.100 0.297 0.000 0.822 159 P CB -0.226 31.603 31.700 0.215 0.000 0.784 160 A N -1.786 121.251 122.820 0.362 0.000 1.929 160 A HA -0.176 4.144 4.320 0.000 0.000 0.216 160 A C 1.973 179.877 177.584 0.534 0.000 1.176 160 A CA 1.173 53.418 52.037 0.346 0.000 0.628 160 A CB -1.713 17.387 19.000 0.166 0.000 0.816 160 A HN 0.130 nan 8.150 nan 0.000 0.444 161 Y N -0.325 120.305 120.300 0.550 0.000 2.200 161 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 161 Y C 2.446 178.605 175.900 0.431 0.000 1.137 161 Y CA 1.705 60.055 58.100 0.417 0.000 1.163 161 Y CB -0.218 38.455 38.460 0.354 0.000 0.988 161 Y HN 0.446 nan 8.280 nan 0.000 0.518 162 E N -0.488 120.072 120.200 0.600 0.000 2.150 162 E HA -0.218 4.132 4.350 0.000 0.000 0.193 162 E C 1.836 178.666 176.600 0.383 0.000 0.985 162 E CA 0.951 57.642 56.400 0.485 0.000 0.814 162 E CB -0.255 29.662 29.700 0.362 0.000 0.752 162 E HN 0.455 nan 8.360 nan 0.000 0.466 163 F N 0.579 120.678 119.950 0.248 0.000 2.149 163 F HA 0.010 4.537 4.527 0.000 0.000 0.294 163 F C 2.086 177.992 175.800 0.177 0.000 1.095 163 F CA 1.258 59.360 58.000 0.170 0.000 1.276 163 F CB -0.441 38.649 39.000 0.150 0.000 1.023 163 F HN 0.061 nan 8.300 nan 0.000 0.480 164 A N 0.771 123.833 122.820 0.404 0.000 1.884 164 A HA -0.240 4.080 4.320 0.000 0.000 0.219 164 A C 2.213 179.863 177.584 0.109 0.000 1.197 164 A CA 2.343 54.519 52.037 0.232 0.000 0.637 164 A CB -1.341 17.777 19.000 0.196 0.000 0.827 164 A HN 0.495 nan 8.150 nan 0.000 0.450 165 L N -1.654 119.674 121.223 0.175 0.000 2.109 165 L HA -0.100 4.240 4.340 0.000 0.000 0.207 165 L C 2.840 179.869 176.870 0.265 0.000 1.086 165 L CA 1.207 56.162 54.840 0.191 0.000 0.760 165 L CB -0.320 41.860 42.059 0.202 0.000 0.910 165 L HN 0.399 nan 8.230 nan 0.000 0.437 166 M N -1.112 118.611 119.600 0.204 0.000 2.159 166 M HA -0.216 4.264 4.480 0.000 0.000 0.263 166 M C 2.171 178.538 176.300 0.112 0.000 1.063 166 M CA 1.481 56.895 55.300 0.190 0.000 1.110 166 M CB -0.229 32.378 32.600 0.012 0.000 1.374 166 M HN 0.206 nan 8.290 nan 0.000 0.411 167 L N -0.403 120.755 121.223 -0.108 0.000 2.027 167 L HA -0.182 4.158 4.340 0.000 0.000 0.206 167 L C 2.385 179.274 176.870 0.031 0.000 1.074 167 L CA 2.188 56.939 54.840 -0.149 0.000 0.745 167 L CB -1.037 40.846 42.059 -0.293 0.000 0.898 167 L HN 0.313 nan 8.230 nan 0.000 0.433 168 H N -1.534 117.541 119.070 0.009 0.000 2.267 168 H HA -0.363 4.193 4.556 0.000 0.000 0.291 168 H C 2.143 177.529 175.328 0.097 0.000 1.094 168 H CA 2.788 58.859 56.048 0.038 0.000 1.227 168 H CB -0.776 29.002 29.762 0.027 0.000 1.351 168 H HN 0.506 nan 8.280 nan 0.000 0.483 169 Y N 0.976 121.281 120.300 0.008 0.000 2.081 169 Y HA -0.296 4.254 4.550 0.000 0.000 0.280 169 Y C 2.696 178.579 175.900 -0.028 0.000 1.163 169 Y CA 2.404 60.495 58.100 -0.016 0.000 1.135 169 Y CB -0.627 37.912 38.460 0.132 0.000 0.970 169 Y HN 0.444 nan 8.280 nan 0.000 0.498 170 E N 0.388 120.666 120.200 0.130 0.000 2.049 170 E HA -0.232 4.118 4.350 0.000 0.000 0.198 170 E C 2.087 178.557 176.600 -0.216 0.000 1.007 170 E CA 2.308 58.717 56.400 0.015 0.000 0.809 170 E CB -0.739 29.040 29.700 0.133 0.000 0.749 170 E HN 0.618 nan 8.360 nan 0.000 0.450 171 L N 0.109 121.223 121.223 -0.182 0.000 2.079 171 L HA -0.180 4.160 4.340 0.000 0.000 0.210 171 L C 2.734 179.469 176.870 -0.226 0.000 1.081 171 L CA 1.629 56.352 54.840 -0.195 0.000 0.752 171 L CB -0.447 41.547 42.059 -0.109 0.000 0.896 171 L HN 0.128 nan 8.230 nan 0.000 0.433 172 K N 0.037 120.255 120.400 -0.304 0.000 2.103 172 K HA -0.128 4.192 4.320 0.000 0.000 0.204 172 K C 2.199 178.633 176.600 -0.277 0.000 1.052 172 K CA 0.836 56.948 56.287 -0.292 0.000 0.945 172 K CB 0.164 32.425 32.500 -0.399 0.000 0.722 172 K HN 0.102 nan 8.250 nan 0.000 0.443 173 K N 0.416 120.582 120.400 -0.390 0.000 2.147 173 K HA -0.115 4.205 4.320 0.000 0.000 0.205 173 K C 1.786 178.251 176.600 -0.227 0.000 1.049 173 K CA 1.130 57.207 56.287 -0.350 0.000 0.936 173 K CB 0.027 32.251 32.500 -0.459 0.000 0.722 173 K HN 0.149 nan 8.250 nan 0.000 0.446 174 R N -0.375 119.988 120.500 -0.228 0.000 2.310 174 R HA 0.029 4.369 4.340 0.000 0.000 0.202 174 R C 0.731 176.963 176.300 -0.113 0.000 0.933 174 R CA 0.433 56.422 56.100 -0.186 0.000 1.054 174 R CB 0.220 30.358 30.300 -0.270 0.000 0.985 174 R HN 0.272 nan 8.270 nan 0.000 0.489 175 G N 2.357 111.104 108.800 -0.088 0.000 2.305 175 G HA2 -0.247 3.713 3.960 0.000 0.000 0.287 175 G HA3 -0.247 3.713 3.960 0.000 0.000 0.287 175 G C 0.508 175.450 174.900 0.070 0.000 1.036 175 G CA 0.816 45.919 45.100 0.006 0.000 0.887 175 G HN 0.584 nan 8.290 nan 0.000 0.505 176 I N -4.259 116.293 120.570 -0.031 0.000 4.442 176 I HA 0.456 4.626 4.170 0.000 0.000 0.331 176 I C 1.857 177.867 176.117 -0.178 0.000 1.364 176 I CA 0.062 61.272 61.300 -0.150 0.000 1.207 176 I CB 0.255 38.168 38.000 -0.146 0.000 1.298 176 I HN 0.022 nan 8.210 nan 0.000 0.463 177 R N 2.550 123.017 120.500 -0.056 0.000 2.139 177 R HA -0.242 4.098 4.340 0.000 0.000 0.243 177 R C 2.084 178.399 176.300 0.024 0.000 1.145 177 R CA 2.689 58.772 56.100 -0.027 0.000 0.976 177 R CB -1.113 29.159 30.300 -0.047 0.000 0.866 177 R HN 0.773 nan 8.270 nan 0.000 0.449 178 Y N -1.175 119.122 120.300 -0.006 0.000 2.571 178 Y HA 0.167 4.717 4.550 0.000 0.000 0.294 178 Y C 0.976 176.884 175.900 0.013 0.000 1.141 178 Y CA 0.571 58.677 58.100 0.009 0.000 1.308 178 Y CB -0.029 38.434 38.460 0.004 0.000 1.002 178 Y HN -0.105 nan 8.280 nan 0.000 0.551 179 K N 0.766 120.862 120.400 -0.507 0.000 2.404 179 K HA 0.245 4.565 4.320 0.000 0.000 0.194 179 K C -0.541 175.973 176.600 -0.143 0.000 1.023 179 K CA 0.177 56.248 56.287 -0.362 0.000 1.094 179 K CB 0.883 33.114 32.500 -0.449 0.000 0.841 179 K HN 0.154 nan 8.250 nan 0.000 0.523 180 V N 3.492 123.357 119.914 -0.082 0.000 2.385 180 V HA 0.198 4.318 4.120 0.000 0.000 0.277 180 V C -2.554 173.553 176.094 0.022 0.000 1.012 180 V CA -2.047 60.241 62.300 -0.020 0.000 0.832 180 V CB 1.267 33.080 31.823 -0.017 0.000 1.028 180 V HN -0.014 nan 8.190 nan 0.000 0.436 181 P HA 0.289 nan 4.420 nan 0.000 0.269 181 P C -0.503 176.829 177.300 0.053 0.000 1.209 181 P CA 0.139 63.266 63.100 0.044 0.000 0.776 181 P CB 0.469 32.194 31.700 0.043 0.000 0.876 182 M N 1.719 121.348 119.600 0.048 0.000 2.151 182 M HA 0.281 4.761 4.480 0.000 0.000 0.290 182 M C -0.772 175.555 176.300 0.045 0.000 0.965 182 M CA -0.175 55.153 55.300 0.048 0.000 0.930 182 M CB 2.026 34.641 32.600 0.024 0.000 1.560 182 M HN 0.187 nan 8.290 nan 0.000 0.438 183 T N 2.331 116.929 114.554 0.074 0.000 2.856 183 T HA 0.584 4.934 4.350 0.000 0.000 0.283 183 T C -1.246 173.540 174.700 0.142 0.000 1.008 183 T CA -0.438 61.723 62.100 0.102 0.000 0.997 183 T CB 1.617 70.532 68.868 0.080 0.000 0.992 183 T HN 0.406 nan 8.240 nan 0.000 0.454 184 F N 3.367 123.344 119.950 0.046 0.000 2.402 184 F HA 0.644 5.171 4.527 0.000 0.000 0.355 184 F C -0.934 174.918 175.800 0.087 0.000 1.123 184 F CA -1.207 56.819 58.000 0.044 0.000 1.021 184 F CB 0.521 39.616 39.000 0.159 0.000 1.160 184 F HN 0.423 nan 8.300 nan 0.000 0.451 185 I N 5.402 125.795 120.570 -0.295 0.000 2.389 185 I HA 0.361 4.531 4.170 0.000 0.000 0.288 185 I C -0.172 175.812 176.117 -0.221 0.000 0.999 185 I CA -0.488 60.723 61.300 -0.148 0.000 1.129 185 I CB 1.931 39.876 38.000 -0.091 0.000 1.288 185 I HN 0.487 nan 8.210 nan 0.000 0.444 186 T N 2.198 116.717 114.554 -0.058 0.000 2.907 186 T HA 0.266 4.617 4.350 0.000 0.000 0.292 186 T C 0.839 175.574 174.700 0.058 0.000 1.043 186 T CA -0.472 61.637 62.100 0.016 0.000 1.003 186 T CB 1.571 70.522 68.868 0.138 0.000 1.084 186 T HN 0.682 nan 8.240 nan 0.000 0.483 187 S N 1.866 117.635 115.700 0.115 0.000 2.562 187 S HA 0.188 4.658 4.470 0.000 0.000 0.221 187 S C 0.480 175.052 174.600 -0.048 0.000 0.975 187 S CA -0.170 58.068 58.200 0.062 0.000 0.918 187 S CB -0.359 62.896 63.200 0.093 0.000 0.772 187 S HN 0.772 nan 8.310 nan 0.000 0.531 188 E N 2.952 123.064 120.200 -0.147 0.000 2.415 188 E HA 0.066 4.416 4.350 0.000 0.000 0.262 188 E C -1.459 174.903 176.600 -0.396 0.000 1.038 188 E CA -1.563 54.535 56.400 -0.503 0.000 0.921 188 E CB 0.511 29.843 29.700 -0.614 0.000 0.950 188 E HN 0.192 nan 8.360 nan 0.000 0.438 189 P HA -0.140 nan 4.420 nan 0.000 0.220 189 P C -0.607 176.651 177.300 -0.070 0.000 1.148 189 P CA 1.529 64.478 63.100 -0.251 0.000 0.803 189 P CB -0.019 31.553 31.700 -0.213 0.000 0.782 190 Y N -4.330 115.884 120.300 -0.143 0.000 2.624 190 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 190 Y C -0.739 174.996 175.900 -0.274 0.000 1.155 190 Y CA -2.339 55.667 58.100 -0.156 0.000 1.046 190 Y CB -0.209 38.173 38.460 -0.130 0.000 1.316 190 Y HN -0.412 nan 8.280 nan 0.000 0.457 191 L N 2.833 123.910 121.223 -0.244 0.000 2.490 191 L HA 0.423 4.763 4.340 0.000 0.000 0.274 191 L C 1.308 177.903 176.870 -0.458 0.000 1.201 191 L CA 1.694 56.284 54.840 -0.416 0.000 0.869 191 L CB 0.146 41.756 42.059 -0.747 0.000 1.123 191 L HN 1.167 nan 8.230 nan 0.000 0.484 192 G N 1.258 109.517 108.800 -0.902 0.000 2.137 192 G HA2 -0.317 3.643 3.960 0.000 0.000 0.237 192 G HA3 -0.317 3.643 3.960 0.000 0.000 0.237 192 G C 1.175 175.286 174.900 -1.314 0.000 1.002 192 G CA 0.471 44.623 45.100 -1.581 0.000 0.702 192 G HN 0.856 nan 8.290 nan 0.000 0.515 193 H N -0.079 118.293 119.070 -1.163 0.000 2.403 193 H HA 0.031 4.587 4.556 0.000 0.000 0.298 193 H C 2.021 176.963 175.328 -0.643 0.000 1.059 193 H CA 1.710 57.218 56.048 -0.901 0.000 1.363 193 H CB -0.138 28.889 29.762 -1.225 0.000 1.410 193 H HN 0.789 nan 8.280 nan 0.000 0.528 194 F N -0.469 119.252 119.950 -0.381 0.000 3.069 194 F HA -0.224 4.303 4.527 0.000 0.000 0.285 194 F C 1.597 177.331 175.800 -0.110 0.000 0.827 194 F CA 1.395 59.233 58.000 -0.268 0.000 1.108 194 F CB -2.036 36.793 39.000 -0.285 0.000 1.252 194 F HN 0.425 nan 8.300 nan 0.000 0.483 195 G N -0.641 108.165 108.800 0.010 0.000 2.168 195 G HA2 -0.075 3.885 3.960 0.000 0.000 0.257 195 G HA3 -0.075 3.885 3.960 0.000 0.000 0.257 195 G C 0.503 175.442 174.900 0.065 0.000 0.997 195 G CA 0.698 45.922 45.100 0.207 0.000 0.708 195 G HN 1.825 nan 8.290 nan 0.000 0.520 196 V N -4.167 115.608 119.914 -0.232 0.000 3.276 196 V HA 0.684 4.805 4.120 0.000 0.000 0.319 196 V C 1.506 177.368 176.094 -0.387 0.000 1.476 196 V CA 0.935 63.107 62.300 -0.213 0.000 1.097 196 V CB 0.129 31.892 31.823 -0.101 0.000 0.988 196 V HN 2.124 nan 8.190 nan 0.000 0.473 197 G N 0.031 108.256 108.800 -0.958 0.000 2.221 197 G HA2 0.240 4.200 3.960 0.000 0.000 0.265 197 G HA3 0.240 4.200 3.960 0.000 0.000 0.265 197 G C 1.224 175.943 174.900 -0.301 0.000 1.041 197 G CA 0.469 45.177 45.100 -0.654 0.000 0.807 197 G HN 2.647 nan 8.290 nan 0.000 0.502 198 G N -1.563 107.021 108.800 -0.361 0.000 2.712 198 G HA2 0.145 4.105 3.960 0.000 0.000 0.686 198 G HA3 0.145 4.105 3.960 0.000 0.000 0.686 198 G C -0.439 174.424 174.900 -0.061 0.000 1.321 198 G CA -0.276 44.760 45.100 -0.106 0.000 0.813 198 G HN 1.310 nan 8.290 nan 0.000 0.599 199 I N 2.967 123.539 120.570 0.004 0.000 2.437 199 I HA 0.541 4.711 4.170 0.000 0.000 0.279 199 I C 1.250 177.410 176.117 0.073 0.000 1.028 199 I CA 0.403 61.711 61.300 0.013 0.000 1.142 199 I CB 0.759 38.750 38.000 -0.015 0.000 1.266 199 I HN 1.934 nan 8.210 nan 0.000 0.461 200 G N 4.985 113.810 108.800 0.042 0.000 2.611 200 G HA2 -0.325 3.635 3.960 0.000 0.000 0.301 200 G HA3 -0.325 3.635 3.960 0.000 0.000 0.301 200 G C 0.546 175.470 174.900 0.041 0.000 1.233 200 G CA 0.307 45.439 45.100 0.052 0.000 0.993 200 G HN 0.927 nan 8.290 nan 0.000 0.553 201 A N 0.300 123.156 122.820 0.060 0.000 2.988 201 A HA 0.641 4.961 4.320 0.000 0.000 0.288 201 A C 1.985 179.603 177.584 0.056 0.000 1.385 201 A CA 1.371 53.426 52.037 0.029 0.000 1.001 201 A CB -0.590 18.424 19.000 0.024 0.000 1.071 201 A HN 2.022 nan 8.150 nan 0.000 0.608 202 S N 0.590 116.343 115.700 0.089 0.000 2.368 202 S HA -0.270 4.200 4.470 0.000 0.000 0.225 202 S C 1.916 176.488 174.600 -0.046 0.000 1.030 202 S CA 1.527 59.801 58.200 0.122 0.000 0.999 202 S CB -0.391 62.891 63.200 0.136 0.000 0.844 202 S HN 0.683 nan 8.310 nan 0.000 0.459 203 K N 1.312 121.653 120.400 -0.098 0.000 2.074 203 K HA -0.167 4.153 4.320 0.000 0.000 0.209 203 K C 2.547 179.043 176.600 -0.172 0.000 1.048 203 K CA 1.519 57.711 56.287 -0.159 0.000 0.926 203 K CB -0.208 32.152 32.500 -0.233 0.000 0.713 203 K HN 0.421 nan 8.250 nan 0.000 0.444 204 R N 0.444 120.879 120.500 -0.108 0.000 2.075 204 R HA -0.015 4.325 4.340 0.000 0.000 0.226 204 R C 2.517 178.782 176.300 -0.057 0.000 1.114 204 R CA 1.020 57.075 56.100 -0.075 0.000 0.972 204 R CB -0.272 30.002 30.300 -0.042 0.000 0.869 204 R HN 0.297 nan 8.270 nan 0.000 0.437 205 L N 0.340 121.553 121.223 -0.016 0.000 2.042 205 L HA -0.174 4.166 4.340 0.000 0.000 0.210 205 L C 1.771 178.608 176.870 -0.056 0.000 1.076 205 L CA 1.427 56.277 54.840 0.018 0.000 0.749 205 L CB -0.059 42.071 42.059 0.118 0.000 0.893 205 L HN 0.054 nan 8.230 nan 0.000 0.432 206 V N -0.743 119.078 119.914 -0.155 0.000 2.649 206 V HA -0.144 3.976 4.120 0.000 0.000 0.248 206 V C 2.313 178.103 176.094 -0.507 0.000 1.054 206 V CA 1.463 63.540 62.300 -0.371 0.000 1.073 206 V CB -0.327 31.180 31.823 -0.528 0.000 0.699 206 V HN 0.439 nan 8.190 nan 0.000 0.463 207 E N 0.168 120.147 120.200 -0.370 0.000 2.106 207 E HA -0.226 4.124 4.350 0.000 0.000 0.192 207 E C 1.739 178.311 176.600 -0.046 0.000 0.984 207 E CA 1.477 57.717 56.400 -0.268 0.000 0.806 207 E CB -0.041 29.559 29.700 -0.166 0.000 0.750 207 E HN 0.589 nan 8.360 nan 0.000 0.458 208 D N 0.048 120.423 120.400 -0.041 0.000 2.194 208 D HA -0.085 4.555 4.640 0.000 0.000 0.204 208 D C 1.660 177.979 176.300 0.032 0.000 0.964 208 D CA 0.237 54.250 54.000 0.023 0.000 0.846 208 D CB 0.045 40.855 40.800 0.018 0.000 0.962 208 D HN 0.010 nan 8.370 nan 0.000 0.490 209 L N -0.156 121.056 121.223 -0.019 0.000 2.046 209 L HA -0.118 4.222 4.340 0.000 0.000 0.208 209 L C 1.693 178.652 176.870 0.148 0.000 1.077 209 L CA 1.525 56.361 54.840 -0.006 0.000 0.747 209 L CB -0.504 41.472 42.059 -0.138 0.000 0.896 209 L HN -0.016 nan 8.230 nan 0.000 0.432 210 F N -0.506 119.377 119.950 -0.112 0.000 2.206 210 F HA -0.005 4.522 4.527 0.000 0.000 0.298 210 F C 2.502 178.314 175.800 0.019 0.000 1.090 210 F CA 0.654 58.619 58.000 -0.058 0.000 1.323 210 F CB -1.520 37.477 39.000 -0.006 0.000 1.028 210 F HN 0.160 nan 8.300 nan 0.000 0.492 211 A N -0.068 122.908 122.820 0.259 0.000 1.898 211 A HA -0.188 4.132 4.320 0.000 0.000 0.216 211 A C 2.150 179.792 177.584 0.097 0.000 1.181 211 A CA 1.694 53.838 52.037 0.178 0.000 0.620 211 A CB -0.795 18.305 19.000 0.167 0.000 0.819 211 A HN 0.389 nan 8.150 nan 0.000 0.442 212 E N -0.626 119.619 120.200 0.075 0.000 2.077 212 E HA -0.150 4.200 4.350 0.000 0.000 0.193 212 E C 1.796 178.407 176.600 0.018 0.000 0.989 212 E CA 1.146 57.575 56.400 0.048 0.000 0.800 212 E CB -0.095 29.631 29.700 0.044 0.000 0.746 212 E HN 0.486 nan 8.360 nan 0.000 0.452 213 R N 0.618 121.087 120.500 -0.052 0.000 2.388 213 R HA 0.133 4.473 4.340 0.000 0.000 0.247 213 R C -0.345 175.830 176.300 -0.209 0.000 0.931 213 R CA -0.077 55.882 56.100 -0.236 0.000 1.082 213 R CB -0.258 29.692 30.300 -0.583 0.000 1.135 213 R HN 0.172 nan 8.270 nan 0.000 0.525 214 N N 1.297 119.970 118.700 -0.046 0.000 2.642 214 N HA -0.192 4.548 4.740 0.000 0.000 0.269 214 N C -1.137 174.346 175.510 -0.045 0.000 1.073 214 N CA 0.118 53.169 53.050 0.001 0.000 0.748 214 N CB -0.325 38.191 38.487 0.047 0.000 0.894 214 N HN 0.253 nan 8.380 nan 0.000 0.548 215 I N 1.797 122.326 120.570 -0.069 0.000 2.521 215 I HA 0.178 4.348 4.170 0.000 0.000 0.277 215 I C -0.260 175.884 176.117 0.044 0.000 1.054 215 I CA -0.806 60.391 61.300 -0.172 0.000 1.117 215 I CB 1.116 38.703 38.000 -0.688 0.000 1.217 215 I HN 0.127 nan 8.210 nan 0.000 0.469 216 D N 6.878 127.314 120.400 0.060 0.000 2.423 216 D HA 0.143 4.783 4.640 0.000 0.000 0.238 216 D C -0.612 175.828 176.300 0.234 0.000 1.142 216 D CA 0.717 54.758 54.000 0.069 0.000 0.884 216 D CB 0.930 41.730 40.800 0.001 0.000 1.199 216 D HN 0.463 nan 8.370 nan 0.000 0.438 217 W N 0.317 121.699 121.300 0.136 0.000 3.217 217 W HA 0.597 5.257 4.660 0.000 0.000 0.323 217 W C -1.807 174.777 176.519 0.108 0.000 1.216 217 W CA -1.015 56.450 57.345 0.199 0.000 1.194 217 W CB 0.234 29.905 29.460 0.352 0.000 1.397 217 W HN 0.093 nan 8.180 nan 0.000 0.537 218 I N 2.803 123.582 120.570 0.349 0.000 2.468 218 I HA 0.590 4.760 4.170 0.000 0.000 0.285 218 I C 0.104 176.377 176.117 0.261 0.000 1.039 218 I CA -0.607 60.790 61.300 0.162 0.000 1.074 218 I CB 1.601 39.521 38.000 -0.134 0.000 1.228 218 I HN 0.573 nan 8.210 nan 0.000 0.436 219 A N 4.048 127.089 122.820 0.368 0.000 2.313 219 A HA 0.724 5.044 4.320 0.000 0.000 0.323 219 A C 0.470 178.138 177.584 0.140 0.000 1.133 219 A CA -0.476 51.708 52.037 0.245 0.000 0.847 219 A CB 0.826 19.986 19.000 0.266 0.000 1.308 219 A HN 0.785 nan 8.150 nan 0.000 0.475 220 N N -2.158 116.582 118.700 0.066 0.000 2.780 220 N HA -0.151 4.589 4.740 0.000 0.000 0.248 220 N C -0.577 174.974 175.510 0.068 0.000 1.102 220 N CA 1.200 54.277 53.050 0.045 0.000 0.697 220 N CB -1.572 36.957 38.487 0.071 0.000 1.028 220 N HN 1.738 nan 8.380 nan 0.000 0.554 221 V N -3.663 116.289 119.914 0.064 0.000 3.007 221 V HA 0.977 5.097 4.120 0.000 0.000 0.311 221 V C -0.131 176.014 176.094 0.085 0.000 1.120 221 V CA -0.634 61.732 62.300 0.111 0.000 0.980 221 V CB 2.124 34.048 31.823 0.169 0.000 1.033 221 V HN 0.319 nan 8.190 nan 0.000 0.429 222 A N 2.820 125.710 122.820 0.117 0.000 2.253 222 A HA 0.737 5.057 4.320 0.000 0.000 0.316 222 A C -0.225 177.412 177.584 0.088 0.000 1.327 222 A CA -0.564 51.514 52.037 0.068 0.000 0.917 222 A CB 0.681 19.706 19.000 0.043 0.000 1.162 222 A HN 1.336 nan 8.150 nan 0.000 0.535 223 V N 4.869 124.790 119.914 0.012 0.000 2.439 223 V HA 0.057 4.177 4.120 0.000 0.000 0.271 223 V C 1.014 177.055 176.094 -0.089 0.000 1.040 223 V CA 0.323 62.593 62.300 -0.049 0.000 1.002 223 V CB 0.687 32.342 31.823 -0.281 0.000 1.000 223 V HN 0.984 nan 8.190 nan 0.000 0.477 224 K N 3.426 123.797 120.400 -0.048 0.000 2.276 224 K HA 0.405 4.725 4.320 0.000 0.000 0.198 224 K C 0.478 177.023 176.600 -0.091 0.000 1.052 224 K CA 0.757 57.007 56.287 -0.063 0.000 0.984 224 K CB 0.928 33.403 32.500 -0.042 0.000 0.836 224 K HN 0.703 nan 8.250 nan 0.000 0.490 225 A N 1.197 123.953 122.820 -0.106 0.000 2.547 225 A HA 0.637 4.957 4.320 0.000 0.000 0.297 225 A C -1.250 176.254 177.584 -0.133 0.000 1.056 225 A CA -0.677 51.296 52.037 -0.107 0.000 0.688 225 A CB 1.170 20.127 19.000 -0.072 0.000 1.282 225 A HN 0.112 nan 8.150 nan 0.000 0.400 226 I N 2.927 123.416 120.570 -0.134 0.000 2.437 226 I HA 0.264 4.434 4.170 0.000 0.000 0.279 226 I C -0.191 175.878 176.117 -0.079 0.000 1.028 226 I CA -0.405 60.823 61.300 -0.119 0.000 1.142 226 I CB 1.353 39.258 38.000 -0.159 0.000 1.266 226 I HN 0.628 nan 8.210 nan 0.000 0.461 227 E N 6.255 126.424 120.200 -0.052 0.000 2.345 227 E HA 0.231 4.581 4.350 0.000 0.000 0.259 227 E C -1.774 174.804 176.600 -0.036 0.000 1.117 227 E CA -1.713 54.663 56.400 -0.041 0.000 0.913 227 E CB 0.535 30.218 29.700 -0.028 0.000 1.057 227 E HN 0.235 nan 8.360 nan 0.000 0.432 228 P HA -0.169 nan 4.420 nan 0.000 0.218 228 P C 0.524 177.817 177.300 -0.011 0.000 1.148 228 P CA 1.506 64.588 63.100 -0.029 0.000 0.822 228 P CB 0.174 31.858 31.700 -0.026 0.000 0.784 229 D N -1.812 118.585 120.400 -0.004 0.000 2.407 229 D HA 0.046 4.686 4.640 0.000 0.000 0.208 229 D C 0.429 176.743 176.300 0.023 0.000 1.083 229 D CA 0.197 54.203 54.000 0.011 0.000 0.844 229 D CB -0.020 40.785 40.800 0.008 0.000 0.967 229 D HN 0.261 nan 8.370 nan 0.000 0.506 230 K N -1.193 119.219 120.400 0.020 0.000 2.597 230 K HA 0.551 4.871 4.320 0.000 0.000 0.282 230 K C -1.760 174.863 176.600 0.039 0.000 0.975 230 K CA -1.024 55.286 56.287 0.039 0.000 0.867 230 K CB 1.752 34.272 32.500 0.034 0.000 1.465 230 K HN -0.185 nan 8.250 nan 0.000 0.417 231 V N 2.595 122.557 119.914 0.079 0.000 2.384 231 V HA 0.397 4.517 4.120 0.000 0.000 0.287 231 V C -0.398 175.773 176.094 0.128 0.000 1.020 231 V CA -0.704 61.644 62.300 0.080 0.000 0.850 231 V CB 1.097 33.002 31.823 0.138 0.000 0.987 231 V HN 0.591 nan 8.190 nan 0.000 0.436 232 I N 6.684 127.286 120.570 0.054 0.000 2.385 232 I HA 0.539 4.709 4.170 0.000 0.000 0.294 232 I C -0.390 175.781 176.117 0.091 0.000 0.988 232 I CA -0.388 60.928 61.300 0.027 0.000 1.265 232 I CB 1.013 38.986 38.000 -0.045 0.000 1.388 232 I HN 0.743 nan 8.210 nan 0.000 0.480 233 Y N 2.855 123.155 120.300 0.000 0.000 2.644 233 Y HA 0.745 5.295 4.550 0.000 0.000 0.338 233 Y C -1.067 174.853 175.900 0.033 0.000 1.119 233 Y CA -1.402 56.701 58.100 0.005 0.000 1.060 233 Y CB 1.234 39.710 38.460 0.027 0.000 1.294 233 Y HN 0.523 nan 8.280 nan 0.000 0.472 234 E N 1.585 121.886 120.200 0.168 0.000 2.263 234 E HA 0.299 4.649 4.350 0.000 0.000 0.268 234 E C -1.694 175.012 176.600 0.177 0.000 0.884 234 E CA -0.845 55.596 56.400 0.069 0.000 0.766 234 E CB 1.497 31.206 29.700 0.014 0.000 1.196 234 E HN 0.786 nan 8.360 nan 0.000 0.416 235 D N 2.927 123.434 120.400 0.177 0.000 2.451 235 D HA 0.077 4.717 4.640 0.000 0.000 0.259 235 D C 1.230 177.587 176.300 0.096 0.000 1.201 235 D CA -0.480 53.626 54.000 0.176 0.000 1.028 235 D CB 0.619 41.550 40.800 0.218 0.000 1.095 235 D HN 0.467 nan 8.370 nan 0.000 0.539 236 L N -0.604 120.669 121.223 0.083 0.000 2.353 236 L HA -0.078 4.262 4.340 0.000 0.000 0.220 236 L C 1.377 178.270 176.870 0.039 0.000 1.133 236 L CA 0.997 55.869 54.840 0.053 0.000 0.798 236 L CB -0.790 41.299 42.059 0.049 0.000 0.922 236 L HN 0.405 nan 8.230 nan 0.000 0.445 237 N N -0.563 118.163 118.700 0.044 0.000 2.463 237 N HA 0.024 4.764 4.740 0.000 0.000 0.181 237 N C 1.385 176.899 175.510 0.007 0.000 1.078 237 N CA 0.609 53.674 53.050 0.026 0.000 0.902 237 N CB 0.359 38.865 38.487 0.031 0.000 0.970 237 N HN 0.359 nan 8.380 nan 0.000 0.451 238 G N 0.568 109.371 108.800 0.005 0.000 2.194 238 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 238 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 238 G C -0.308 174.556 174.900 -0.060 0.000 0.987 238 G CA -0.485 44.603 45.100 -0.020 0.000 0.635 238 G HN 0.275 nan 8.290 nan 0.000 0.520 239 N N 2.030 120.682 118.700 -0.080 0.000 2.492 239 N HA 0.350 5.090 4.740 0.000 0.000 0.262 239 N C 0.586 175.909 175.510 -0.311 0.000 1.202 239 N CA 1.204 54.141 53.050 -0.190 0.000 0.926 239 N CB 0.865 39.229 38.487 -0.206 0.000 1.078 239 N HN 0.613 nan 8.380 nan 0.000 0.454 240 T N -0.602 113.721 114.554 -0.385 0.000 2.907 240 T HA 0.505 4.855 4.350 0.000 0.000 0.284 240 T C -0.356 173.916 174.700 -0.714 0.000 1.004 240 T CA -0.579 61.263 62.100 -0.430 0.000 1.063 240 T CB 1.058 69.773 68.868 -0.255 0.000 0.992 240 T HN 0.488 nan 8.240 nan 0.000 0.483 241 H N -0.557 118.193 119.070 -0.534 0.000 2.865 241 H HA 0.646 5.202 4.556 0.000 0.000 0.372 241 H C -0.553 174.500 175.328 -0.458 0.000 1.173 241 H CA -0.885 54.828 56.048 -0.558 0.000 1.147 241 H CB 1.904 31.187 29.762 -0.797 0.000 1.805 241 H HN 0.703 nan 8.280 nan 0.000 0.553 242 E N 0.504 120.677 120.200 -0.046 0.000 2.299 242 E HA 0.649 4.999 4.350 0.000 0.000 0.265 242 E C -1.287 175.402 176.600 0.150 0.000 0.911 242 E CA -0.977 55.449 56.400 0.044 0.000 0.789 242 E CB 3.055 32.765 29.700 0.017 0.000 1.246 242 E HN 0.092 nan 8.360 nan 0.000 0.427 243 V N 2.807 122.823 119.914 0.170 0.000 2.711 243 V HA 0.309 4.429 4.120 0.000 0.000 0.304 243 V C -2.531 173.630 176.094 0.111 0.000 1.097 243 V CA -1.921 60.475 62.300 0.161 0.000 0.906 243 V CB 2.146 34.097 31.823 0.214 0.000 1.015 243 V HN 0.558 nan 8.190 nan 0.000 0.427 244 P HA 0.465 nan 4.420 nan 0.000 0.268 244 P C -0.984 176.362 177.300 0.077 0.000 1.204 244 P CA 0.060 63.200 63.100 0.067 0.000 0.768 244 P CB 0.805 32.537 31.700 0.053 0.000 0.842 245 A N 2.809 125.672 122.820 0.072 0.000 2.456 245 A HA 0.369 4.689 4.320 0.000 0.000 0.288 245 A C 0.587 178.215 177.584 0.073 0.000 1.042 245 A CA -0.524 51.564 52.037 0.085 0.000 0.738 245 A CB 1.130 20.188 19.000 0.097 0.000 1.266 245 A HN 0.495 nan 8.150 nan 0.000 0.407 246 K N 1.730 122.187 120.400 0.095 0.000 2.244 246 K HA 0.267 4.588 4.320 0.000 0.000 0.200 246 K C -0.329 176.357 176.600 0.144 0.000 1.052 246 K CA 0.684 57.028 56.287 0.094 0.000 0.980 246 K CB 0.188 32.740 32.500 0.087 0.000 0.838 246 K HN 0.596 nan 8.250 nan 0.000 0.481 247 F N 1.553 121.510 119.950 0.013 0.000 2.529 247 F HA 0.357 4.885 4.527 0.000 0.000 0.320 247 F C -1.038 174.782 175.800 0.033 0.000 1.118 247 F CA -0.549 57.457 58.000 0.011 0.000 0.915 247 F CB 1.838 40.837 39.000 -0.001 0.000 1.161 247 F HN -0.014 nan 8.300 nan 0.000 0.445 248 T N 4.928 119.091 114.554 -0.653 0.000 2.900 248 T HA 0.647 4.997 4.350 0.000 0.000 0.295 248 T C -1.161 173.128 174.700 -0.685 0.000 1.044 248 T CA -0.864 60.991 62.100 -0.407 0.000 0.995 248 T CB 1.825 70.681 68.868 -0.021 0.000 1.072 248 T HN 0.713 nan 8.240 nan 0.000 0.473 249 M N 3.116 122.443 119.600 -0.454 0.000 2.165 249 M HA 0.578 5.058 4.480 0.000 0.000 0.283 249 M C -2.471 173.521 176.300 -0.513 0.000 0.978 249 M CA -1.022 53.997 55.300 -0.468 0.000 0.948 249 M CB 1.150 33.356 32.600 -0.656 0.000 1.599 249 M HN 0.828 nan 8.290 nan 0.000 0.450 250 F N 4.198 124.014 119.950 -0.222 0.000 2.540 250 F HA 0.541 5.068 4.527 0.000 0.000 0.317 250 F C 0.268 175.989 175.800 -0.132 0.000 1.104 250 F CA -0.649 57.247 58.000 -0.173 0.000 0.913 250 F CB 1.869 40.785 39.000 -0.139 0.000 1.170 250 F HN 0.408 nan 8.300 nan 0.000 0.450 251 M N 5.607 125.207 119.600 -0.000 0.000 2.246 251 M HA 0.180 4.660 4.480 0.000 0.000 0.350 251 M C -2.258 173.986 176.300 -0.093 0.000 1.406 251 M CA -1.767 53.491 55.300 -0.071 0.000 1.089 251 M CB 0.031 32.513 32.600 -0.196 0.000 1.782 251 M HN 0.204 nan 8.290 nan 0.000 0.457 252 P HA 0.149 nan 4.420 nan 0.000 0.274 252 P C -0.470 176.638 177.300 -0.320 0.000 1.246 252 P CA -0.367 62.554 63.100 -0.298 0.000 0.795 252 P CB 0.367 31.687 31.700 -0.633 0.000 1.006 253 S N -0.048 115.484 115.700 -0.280 0.000 2.652 253 S HA 0.569 5.039 4.470 0.000 0.000 0.270 253 S C -0.313 174.238 174.600 -0.081 0.000 1.243 253 S CA -0.441 57.571 58.200 -0.313 0.000 0.999 253 S CB 0.027 63.113 63.200 -0.191 0.000 0.973 253 S HN 0.188 nan 8.310 nan 0.000 0.544 254 F N 1.022 120.900 119.950 -0.119 0.000 2.458 254 F HA 0.599 5.126 4.527 0.000 0.000 0.330 254 F C 0.560 176.322 175.800 -0.062 0.000 1.082 254 F CA -1.195 56.749 58.000 -0.093 0.000 0.995 254 F CB 1.473 40.434 39.000 -0.064 0.000 1.170 254 F HN 0.855 nan 8.300 nan 0.000 0.478 255 Q N 0.493 120.380 119.800 0.146 0.000 2.587 255 Q HA 0.824 5.164 4.340 0.000 0.000 0.293 255 Q C -0.510 175.516 176.000 0.045 0.000 1.083 255 Q CA -1.341 54.507 55.803 0.075 0.000 0.792 255 Q CB 1.954 30.716 28.738 0.040 0.000 1.484 255 Q HN 0.752 nan 8.270 nan 0.000 0.446 256 G N 0.744 109.563 108.800 0.032 0.000 2.537 256 G HA2 0.530 4.490 3.960 0.000 0.000 0.273 256 G HA3 0.530 4.490 3.960 0.000 0.000 0.273 256 G C -2.384 172.520 174.900 0.006 0.000 1.189 256 G CA -1.171 43.938 45.100 0.017 0.000 0.881 256 G HN 0.575 nan 8.290 nan 0.000 0.535 257 P HA 0.243 nan 4.420 nan 0.000 0.279 257 P C 0.309 177.609 177.300 -0.001 0.000 1.276 257 P CA -0.413 62.684 63.100 -0.005 0.000 0.801 257 P CB 1.613 33.306 31.700 -0.012 0.000 1.127 258 E N 0.007 120.206 120.200 -0.001 0.000 2.152 258 E HA -0.078 4.272 4.350 0.000 0.000 0.192 258 E C 1.772 178.370 176.600 -0.003 0.000 0.983 258 E CA 0.645 57.045 56.400 0.000 0.000 0.818 258 E CB -0.820 28.881 29.700 0.001 0.000 0.758 258 E HN 0.193 nan 8.360 nan 0.000 0.467 259 V N 1.029 120.939 119.914 -0.007 0.000 2.282 259 V HA -0.259 3.861 4.120 0.000 0.000 0.249 259 V C 2.297 178.384 176.094 -0.011 0.000 1.057 259 V CA 1.808 64.102 62.300 -0.010 0.000 1.032 259 V CB -0.355 31.459 31.823 -0.015 0.000 0.645 259 V HN 0.052 nan 8.190 nan 0.000 0.447 260 V N 0.648 120.557 119.914 -0.008 0.000 2.295 260 V HA -0.218 3.902 4.120 0.000 0.000 0.246 260 V C 2.918 179.012 176.094 -0.000 0.000 1.049 260 V CA 2.198 64.495 62.300 -0.005 0.000 1.024 260 V CB -1.491 30.334 31.823 0.003 0.000 0.648 260 V HN 0.702 nan 8.190 nan 0.000 0.447 261 A N 0.943 123.765 122.820 0.003 0.000 1.927 261 A HA -0.290 4.030 4.320 0.000 0.000 0.220 261 A C 2.461 180.048 177.584 0.004 0.000 1.185 261 A CA 2.708 54.748 52.037 0.006 0.000 0.639 261 A CB -0.939 18.065 19.000 0.006 0.000 0.820 261 A HN 0.750 nan 8.150 nan 0.000 0.451 262 S N -0.601 115.099 115.700 -0.001 0.000 2.555 262 S HA 0.304 4.774 4.470 0.000 0.000 0.230 262 S C 1.551 176.146 174.600 -0.009 0.000 0.978 262 S CA 0.882 59.081 58.200 -0.003 0.000 0.934 262 S CB -0.347 62.851 63.200 -0.005 0.000 0.766 262 S HN 0.932 nan 8.310 nan 0.000 0.533 263 A N 0.936 123.748 122.820 -0.014 0.000 2.238 263 A HA 0.582 4.902 4.320 0.000 0.000 0.208 263 A C 1.337 178.917 177.584 -0.007 0.000 1.177 263 A CA 0.350 52.367 52.037 -0.034 0.000 0.804 263 A CB -1.068 17.902 19.000 -0.049 0.000 0.823 263 A HN 1.571 nan 8.150 nan 0.000 0.482 264 G N 0.186 108.996 108.800 0.016 0.000 2.712 264 G HA2 -0.075 3.885 3.960 0.000 0.000 0.683 264 G HA3 -0.075 3.885 3.960 0.000 0.000 0.683 264 G C -0.197 174.734 174.900 0.050 0.000 1.320 264 G CA 0.125 45.250 45.100 0.040 0.000 0.847 264 G HN 0.800 nan 8.290 nan 0.000 0.553 265 D N -0.684 119.746 120.400 0.051 0.000 2.325 265 D HA 0.208 4.848 4.640 0.000 0.000 0.234 265 D C 1.551 177.882 176.300 0.052 0.000 1.122 265 D CA 0.511 54.536 54.000 0.042 0.000 0.850 265 D CB 0.442 41.259 40.800 0.028 0.000 0.921 265 D HN 0.296 nan 8.370 nan 0.000 0.513 266 K N -0.154 120.300 120.400 0.091 0.000 2.308 266 K HA 0.161 4.481 4.320 0.000 0.000 0.197 266 K C 1.531 178.200 176.600 0.115 0.000 1.049 266 K CA 0.264 56.611 56.287 0.101 0.000 0.991 266 K CB 0.489 33.077 32.500 0.146 0.000 0.836 266 K HN 0.190 nan 8.250 nan 0.000 0.500 267 V N 0.602 120.587 119.914 0.119 0.000 2.690 267 V HA 0.207 4.327 4.120 0.000 0.000 0.240 267 V C 0.812 176.931 176.094 0.041 0.000 1.078 267 V CA 0.526 62.875 62.300 0.083 0.000 1.102 267 V CB -0.031 31.827 31.823 0.058 0.000 0.800 267 V HN 0.069 nan 8.190 nan 0.000 0.479 268 A N 1.848 124.689 122.820 0.035 0.000 2.309 268 A HA 0.428 4.748 4.320 0.000 0.000 0.290 268 A C 0.033 177.630 177.584 0.022 0.000 1.206 268 A CA -0.142 51.909 52.037 0.024 0.000 0.850 268 A CB -0.280 18.731 19.000 0.019 0.000 1.118 268 A HN 0.393 nan 8.150 nan 0.000 0.523 269 N N 3.866 122.577 118.700 0.017 0.000 2.427 269 N HA 0.157 4.897 4.740 0.000 0.000 0.269 269 N C -1.790 173.728 175.510 0.014 0.000 1.235 269 N CA -1.752 51.306 53.050 0.014 0.000 0.934 269 N CB 0.787 39.281 38.487 0.012 0.000 1.121 269 N HN 0.234 nan 8.380 nan 0.000 0.480 270 P HA -0.169 nan 4.420 nan 0.000 0.216 270 P C 0.714 178.021 177.300 0.011 0.000 1.150 270 P CA 1.541 64.648 63.100 0.012 0.000 0.843 270 P CB 0.113 31.819 31.700 0.010 0.000 0.787 271 A N -0.032 122.795 122.820 0.011 0.000 1.933 271 A HA -0.189 4.131 4.320 0.000 0.000 0.218 271 A C 1.573 179.165 177.584 0.014 0.000 1.175 271 A CA 2.215 54.258 52.037 0.011 0.000 0.628 271 A CB -1.117 17.889 19.000 0.010 0.000 0.814 271 A HN 0.412 nan 8.150 nan 0.000 0.444 272 N N -3.912 114.799 118.700 0.018 0.000 2.082 272 N HA 0.138 4.878 4.740 0.000 0.000 0.228 272 N C 0.189 175.715 175.510 0.026 0.000 1.341 272 N CA 0.318 53.383 53.050 0.024 0.000 0.873 272 N CB 0.179 38.685 38.487 0.032 0.000 1.137 272 N HN 0.332 nan 8.380 nan 0.000 0.505 273 K N -0.605 119.807 120.400 0.021 0.000 3.407 273 K HA -0.198 4.122 4.320 0.000 0.000 0.312 273 K C -0.416 176.197 176.600 0.022 0.000 1.302 273 K CA 0.896 57.194 56.287 0.019 0.000 0.931 273 K CB -1.665 30.845 32.500 0.016 0.000 1.257 273 K HN 0.379 nan 8.250 nan 0.000 0.454 274 M N 0.531 120.148 119.600 0.028 0.000 2.114 274 M HA 0.155 4.635 4.480 0.000 0.000 0.293 274 M C 0.626 176.943 176.300 0.028 0.000 1.201 274 M CA -0.388 54.933 55.300 0.034 0.000 1.107 274 M CB 0.762 33.391 32.600 0.048 0.000 1.405 274 M HN -0.146 nan 8.290 nan 0.000 0.486 275 V N 2.549 122.484 119.914 0.034 0.000 2.427 275 V HA 0.160 4.280 4.120 0.000 0.000 0.268 275 V C 0.184 176.283 176.094 0.008 0.000 1.046 275 V CA -0.296 62.020 62.300 0.028 0.000 0.970 275 V CB -0.004 31.846 31.823 0.045 0.000 1.001 275 V HN 0.536 nan 8.190 nan 0.000 0.476 276 I N 6.693 127.263 120.570 -0.000 0.000 2.587 276 I HA 0.202 4.372 4.170 0.000 0.000 0.284 276 I C 0.214 176.299 176.117 -0.053 0.000 1.134 276 I CA 0.490 61.775 61.300 -0.026 0.000 1.410 276 I CB 0.369 38.361 38.000 -0.013 0.000 1.392 276 I HN 0.558 nan 8.210 nan 0.000 0.545 277 V N 2.865 122.711 119.914 -0.114 0.000 3.141 277 V HA 0.671 4.791 4.120 0.000 0.000 0.312 277 V C -0.618 175.346 176.094 -0.217 0.000 1.157 277 V CA -0.953 61.241 62.300 -0.177 0.000 1.041 277 V CB 1.938 33.601 31.823 -0.265 0.000 1.071 277 V HN 0.798 nan 8.190 nan 0.000 0.441 278 N N 0.808 119.389 118.700 -0.199 0.000 2.725 278 N HA 0.455 5.195 4.740 0.000 0.000 0.312 278 N C 0.656 176.055 175.510 -0.184 0.000 1.295 278 N CA -0.789 52.168 53.050 -0.155 0.000 0.914 278 N CB 0.398 38.839 38.487 -0.078 0.000 1.177 278 N HN 0.601 nan 8.380 nan 0.000 0.601 279 R N -1.133 119.324 120.500 -0.071 0.000 2.211 279 R HA -0.035 4.305 4.340 0.000 0.000 0.240 279 R C 0.457 176.847 176.300 0.150 0.000 1.144 279 R CA 1.351 57.459 56.100 0.013 0.000 0.992 279 R CB -0.662 29.665 30.300 0.045 0.000 0.869 279 R HN 0.524 nan 8.270 nan 0.000 0.462 280 c N -0.334 118.355 118.600 0.149 0.000 2.693 280 c HA 0.235 4.805 4.570 0.000 0.000 0.286 280 c C -0.089 174.267 174.090 0.443 0.000 1.277 280 c CA -0.687 55.816 56.329 0.290 0.000 1.705 280 c CB -1.330 41.315 42.510 0.226 0.000 1.879 280 c HN 0.539 nan 8.230 nan 0.000 0.607 281 F N 0.929 120.967 119.950 0.147 0.000 3.100 281 F HA -0.213 4.314 4.527 0.000 0.000 0.283 281 F C 0.624 176.537 175.800 0.187 0.000 0.900 281 F CA 1.343 59.440 58.000 0.163 0.000 1.010 281 F CB -1.500 37.606 39.000 0.177 0.000 1.029 281 F HN 0.498 nan 8.300 nan 0.000 0.637 282 Q N 0.586 120.431 119.800 0.075 0.000 2.309 282 Q HA 0.419 4.759 4.340 0.000 0.000 0.264 282 Q C -0.015 175.847 176.000 -0.229 0.000 1.008 282 Q CA -1.058 54.556 55.803 -0.314 0.000 0.853 282 Q CB 1.460 29.995 28.738 -0.339 0.000 1.314 282 Q HN 0.231 nan 8.270 nan 0.000 0.448 283 N N 3.991 122.539 118.700 -0.254 0.000 2.454 283 N HA 0.062 4.802 4.740 0.000 0.000 0.260 283 N C -1.986 173.465 175.510 -0.099 0.000 1.218 283 N CA -1.019 51.963 53.050 -0.114 0.000 0.904 283 N CB 1.085 39.554 38.487 -0.031 0.000 1.065 283 N HN 0.426 nan 8.380 nan 0.000 0.462 284 P HA -0.091 nan 4.420 nan 0.000 0.216 284 P C 0.566 177.813 177.300 -0.089 0.000 1.150 284 P CA 1.457 64.514 63.100 -0.072 0.000 0.837 284 P CB 0.245 31.908 31.700 -0.062 0.000 0.786 285 T N -2.639 111.853 114.554 -0.104 0.000 2.866 285 T HA -0.007 4.343 4.350 0.000 0.000 0.250 285 T C 0.312 174.810 174.700 -0.337 0.000 1.033 285 T CA 0.998 62.953 62.100 -0.243 0.000 1.145 285 T CB -0.555 68.127 68.868 -0.310 0.000 0.866 285 T HN 0.018 nan 8.240 nan 0.000 0.434 286 Y N 2.008 122.291 120.300 -0.029 0.000 2.931 286 Y HA 0.368 4.918 4.550 0.000 0.000 0.330 286 Y C 1.076 176.954 175.900 -0.037 0.000 1.115 286 Y CA -0.768 57.325 58.100 -0.011 0.000 1.283 286 Y CB 0.329 38.801 38.460 0.019 0.000 1.215 286 Y HN -0.013 nan 8.280 nan 0.000 0.534 287 K N 1.012 121.449 120.400 0.062 0.000 2.616 287 K HA -0.106 4.214 4.320 0.000 0.000 0.192 287 K C 0.896 177.531 176.600 0.058 0.000 1.031 287 K CA 0.594 56.878 56.287 -0.005 0.000 1.004 287 K CB -0.005 32.508 32.500 0.021 0.000 0.810 287 K HN 0.589 nan 8.250 nan 0.000 0.497 288 N N 0.603 119.409 118.700 0.178 0.000 2.214 288 N HA 0.031 4.771 4.740 0.000 0.000 0.214 288 N C -0.153 175.575 175.510 0.364 0.000 1.132 288 N CA -0.075 53.217 53.050 0.404 0.000 0.856 288 N CB 0.297 38.949 38.487 0.275 0.000 1.020 288 N HN 0.066 nan 8.380 nan 0.000 0.509 289 I N 0.882 121.483 120.570 0.053 0.000 2.378 289 I HA 0.399 4.569 4.170 0.000 0.000 0.291 289 I C -1.000 174.974 176.117 -0.237 0.000 0.992 289 I CA -0.819 60.498 61.300 0.028 0.000 1.154 289 I CB 0.903 38.924 38.000 0.035 0.000 1.315 289 I HN -0.238 nan 8.210 nan 0.000 0.448 290 F N 2.955 122.959 119.950 0.091 0.000 2.551 290 F HA 0.699 5.226 4.527 0.000 0.000 0.316 290 F C 0.629 176.485 175.800 0.094 0.000 1.089 290 F CA -0.740 57.326 58.000 0.109 0.000 0.915 290 F CB 2.189 41.257 39.000 0.113 0.000 1.186 290 F HN 0.363 nan 8.300 nan 0.000 0.456 291 G N 1.146 110.126 108.800 0.299 0.000 2.416 291 G HA2 0.648 4.608 3.960 0.000 0.000 0.329 291 G HA3 0.648 4.608 3.960 0.000 0.000 0.329 291 G C -1.902 173.187 174.900 0.316 0.000 1.173 291 G CA -0.781 44.463 45.100 0.239 0.000 0.929 291 G HN 0.502 nan 8.290 nan 0.000 0.475 292 V N 1.382 121.418 119.914 0.203 0.000 2.686 292 V HA 0.912 5.032 4.120 0.000 0.000 0.306 292 V C 0.763 176.914 176.094 0.096 0.000 1.065 292 V CA 0.687 63.067 62.300 0.134 0.000 0.894 292 V CB 0.894 32.756 31.823 0.065 0.000 1.004 292 V HN 1.912 nan 8.190 nan 0.000 0.424 293 G N 3.347 112.192 108.800 0.074 0.000 2.512 293 G HA2 -0.104 3.856 3.960 0.000 0.000 0.210 293 G HA3 -0.104 3.856 3.960 0.000 0.000 0.210 293 G C 0.498 175.451 174.900 0.088 0.000 1.295 293 G CA -0.158 44.975 45.100 0.055 0.000 0.934 293 G HN 0.916 nan 8.290 nan 0.000 0.554 294 V N 0.201 120.143 119.914 0.047 0.000 2.407 294 V HA -0.144 3.976 4.120 0.000 0.000 0.248 294 V C 3.019 179.155 176.094 0.070 0.000 1.055 294 V CA 2.343 64.677 62.300 0.056 0.000 1.049 294 V CB -0.606 31.196 31.823 -0.035 0.000 0.662 294 V HN 1.113 nan 8.190 nan 0.000 0.455 295 V N 1.097 121.037 119.914 0.043 0.000 3.026 295 V HA -0.105 4.015 4.120 0.000 0.000 0.265 295 V C 1.456 177.599 176.094 0.082 0.000 1.121 295 V CA 1.612 63.940 62.300 0.047 0.000 1.142 295 V CB -0.883 30.956 31.823 0.026 0.000 0.730 295 V HN 0.824 nan 8.190 nan 0.000 0.503 296 T N 0.274 114.906 114.554 0.130 0.000 2.851 296 T HA 0.522 4.872 4.350 0.000 0.000 0.298 296 T C 0.121 174.882 174.700 0.101 0.000 0.977 296 T CA -0.039 62.149 62.100 0.146 0.000 1.126 296 T CB 1.303 70.352 68.868 0.301 0.000 0.916 296 T HN 0.525 nan 8.240 nan 0.000 0.529 297 A N 5.161 128.008 122.820 0.045 0.000 2.545 297 A HA 0.489 4.809 4.320 0.000 0.000 0.297 297 A C 0.309 177.895 177.584 0.004 0.000 1.340 297 A CA -0.644 51.409 52.037 0.027 0.000 1.016 297 A CB -0.878 18.128 19.000 0.009 0.000 1.122 297 A HN 0.906 nan 8.150 nan 0.000 0.537 298 I N 4.280 124.875 120.570 0.042 0.000 2.354 298 I HA 0.290 4.460 4.170 0.000 0.000 0.292 298 I C -2.071 174.070 176.117 0.040 0.000 0.989 298 I CA -2.161 59.160 61.300 0.036 0.000 1.188 298 I CB 1.780 39.836 38.000 0.094 0.000 1.342 298 I HN 0.402 nan 8.210 nan 0.000 0.457 299 P HA 0.149 nan 4.420 nan 0.000 0.269 299 P C -2.352 174.972 177.300 0.040 0.000 1.215 299 P CA -0.753 62.363 63.100 0.026 0.000 0.780 299 P CB -0.334 31.375 31.700 0.014 0.000 0.898 300 P HA 0.118 nan 4.420 nan 0.000 0.271 300 P C 0.577 177.906 177.300 0.049 0.000 1.233 300 P CA 0.064 63.197 63.100 0.055 0.000 0.789 300 P CB 0.845 32.577 31.700 0.054 0.000 0.951 301 I N -0.649 119.955 120.570 0.055 0.000 2.585 301 I HA -0.045 4.125 4.170 0.000 0.000 0.254 301 I C 1.070 177.213 176.117 0.043 0.000 1.129 301 I CA 0.997 62.320 61.300 0.039 0.000 1.455 301 I CB 0.018 38.030 38.000 0.020 0.000 1.111 301 I HN 0.515 nan 8.210 nan 0.000 0.433 302 E N 0.541 120.780 120.200 0.066 0.000 2.343 302 E HA 0.259 4.609 4.350 0.000 0.000 0.278 302 E C -0.688 175.946 176.600 0.056 0.000 0.910 302 E CA -0.927 55.512 56.400 0.066 0.000 0.757 302 E CB 1.414 31.170 29.700 0.094 0.000 1.218 302 E HN -0.158 nan 8.360 nan 0.000 0.435 303 K N 3.115 123.537 120.400 0.037 0.000 2.171 303 K HA 0.103 4.423 4.320 0.000 0.000 0.274 303 K C -0.398 176.208 176.600 0.009 0.000 1.110 303 K CA -0.035 56.265 56.287 0.021 0.000 0.952 303 K CB 0.124 32.634 32.500 0.018 0.000 1.309 303 K HN 0.734 nan 8.250 nan 0.000 0.414 304 T N 1.303 115.848 114.554 -0.015 0.000 2.860 304 T HA 0.169 4.519 4.350 0.000 0.000 0.299 304 T C -1.655 173.022 174.700 -0.039 0.000 1.045 304 T CA -1.435 60.630 62.100 -0.058 0.000 1.071 304 T CB 0.811 69.574 68.868 -0.175 0.000 0.985 304 T HN 0.287 nan 8.240 nan 0.000 0.537 305 P HA 0.118 nan 4.420 nan 0.000 0.218 305 P C 0.082 177.374 177.300 -0.013 0.000 1.149 305 P CA 0.723 63.816 63.100 -0.012 0.000 0.817 305 P CB 0.102 31.801 31.700 -0.001 0.000 0.785 306 I N -0.035 120.518 120.570 -0.030 0.000 2.355 306 I HA 0.291 4.461 4.170 0.000 0.000 0.288 306 I C -2.507 173.596 176.117 -0.024 0.000 0.999 306 I CA -3.749 57.541 61.300 -0.016 0.000 1.163 306 I CB 1.062 39.059 38.000 -0.005 0.000 1.316 306 I HN -0.293 nan 8.210 nan 0.000 0.454 307 P HA 0.003 nan 4.420 nan 0.000 0.261 307 P C -0.219 177.094 177.300 0.020 0.000 1.173 307 P CA 0.653 63.752 63.100 -0.001 0.000 0.760 307 P CB 0.340 32.040 31.700 -0.001 0.000 0.783 308 T N 0.410 114.985 114.554 0.036 0.000 2.903 308 T HA 0.784 5.134 4.350 0.000 0.000 0.299 308 T C -0.118 174.649 174.700 0.112 0.000 1.093 308 T CA -0.885 61.289 62.100 0.123 0.000 1.002 308 T CB 2.156 71.099 68.868 0.124 0.000 1.127 308 T HN 0.324 nan 8.240 nan 0.000 0.488 309 G N -0.330 108.555 108.800 0.142 0.000 2.735 309 G HA2 0.641 4.601 3.960 0.000 0.000 0.301 309 G HA3 0.641 4.601 3.960 0.000 0.000 0.301 309 G C -1.169 173.823 174.900 0.153 0.000 1.279 309 G CA -0.851 44.310 45.100 0.102 0.000 1.019 309 G HN 0.897 nan 8.290 nan 0.000 0.497 310 V N 2.205 122.191 119.914 0.119 0.000 2.432 310 V HA 0.480 4.600 4.120 0.000 0.000 0.275 310 V C -1.808 174.364 176.094 0.130 0.000 1.043 310 V CA -1.961 60.415 62.300 0.126 0.000 0.925 310 V CB 1.634 33.516 31.823 0.098 0.000 0.985 310 V HN 0.591 nan 8.190 nan 0.000 0.466 311 P HA 0.248 nan 4.420 nan 0.000 0.271 311 P C -1.359 176.007 177.300 0.110 0.000 1.216 311 P CA -0.483 62.696 63.100 0.131 0.000 0.771 311 P CB 0.693 32.472 31.700 0.131 0.000 0.864 312 K N 1.752 122.225 120.400 0.122 0.000 2.292 312 K HA 0.332 4.652 4.320 0.000 0.000 0.270 312 K C 0.657 177.292 176.600 0.059 0.000 1.062 312 K CA -0.287 56.056 56.287 0.093 0.000 0.916 312 K CB 0.367 32.933 32.500 0.110 0.000 1.166 312 K HN 0.470 nan 8.250 nan 0.000 0.458 313 T N -1.322 113.251 114.554 0.032 0.000 2.881 313 T HA 0.331 4.681 4.350 0.000 0.000 0.278 313 T C 1.556 176.254 174.700 -0.002 0.000 0.982 313 T CA -0.392 61.712 62.100 0.007 0.000 0.989 313 T CB 1.503 70.365 68.868 -0.009 0.000 1.058 313 T HN 0.441 nan 8.240 nan 0.000 0.529 314 G N 0.453 109.242 108.800 -0.019 0.000 2.529 314 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 314 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 314 G C 1.433 176.363 174.900 0.050 0.000 1.177 314 G CA 1.349 46.444 45.100 -0.008 0.000 0.773 314 G HN 0.852 nan 8.290 nan 0.000 0.573 315 M N -0.256 119.378 119.600 0.056 0.000 2.200 315 M HA 0.105 4.585 4.480 0.000 0.000 0.265 315 M C 2.573 178.904 176.300 0.051 0.000 1.066 315 M CA 1.239 56.587 55.300 0.082 0.000 1.127 315 M CB -0.148 32.501 32.600 0.082 0.000 1.379 315 M HN 0.260 nan 8.290 nan 0.000 0.420 316 M N 0.368 119.982 119.600 0.023 0.000 2.080 316 M HA -0.215 4.265 4.480 0.000 0.000 0.260 316 M C 2.041 178.309 176.300 -0.054 0.000 1.068 316 M CA 1.780 57.075 55.300 -0.009 0.000 1.109 316 M CB -0.680 31.920 32.600 0.000 0.000 1.342 316 M HN 0.346 nan 8.290 nan 0.000 0.405 317 I N -0.169 120.383 120.570 -0.031 0.000 2.252 317 I HA -0.238 3.932 4.170 0.000 0.000 0.245 317 I C 2.193 178.295 176.117 -0.025 0.000 1.102 317 I CA 1.360 62.632 61.300 -0.046 0.000 1.385 317 I CB -0.633 37.363 38.000 -0.005 0.000 1.064 317 I HN 0.349 nan 8.210 nan 0.000 0.414 318 E N 0.734 120.956 120.200 0.037 0.000 2.097 318 E HA -0.294 4.056 4.350 0.000 0.000 0.196 318 E C 2.255 178.864 176.600 0.015 0.000 1.000 318 E CA 1.472 57.913 56.400 0.068 0.000 0.804 318 E CB -0.053 29.737 29.700 0.150 0.000 0.740 318 E HN 0.542 nan 8.360 nan 0.000 0.454 319 Q N -0.283 119.511 119.800 -0.009 0.000 2.119 319 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 319 Q C 2.155 178.091 176.000 -0.108 0.000 0.972 319 Q CA 1.177 56.958 55.803 -0.037 0.000 0.847 319 Q CB -0.041 28.685 28.738 -0.021 0.000 0.903 319 Q HN 0.317 nan 8.270 nan 0.000 0.433 320 M N 0.070 119.543 119.600 -0.212 0.000 2.108 320 M HA -0.202 4.278 4.480 0.000 0.000 0.261 320 M C 2.291 178.496 176.300 -0.158 0.000 1.066 320 M CA 1.624 56.706 55.300 -0.363 0.000 1.107 320 M CB -0.295 31.983 32.600 -0.536 0.000 1.356 320 M HN 0.268 nan 8.290 nan 0.000 0.406 321 A N -0.569 122.196 122.820 -0.091 0.000 2.015 321 A HA -0.121 4.199 4.320 0.000 0.000 0.219 321 A C 2.123 179.682 177.584 -0.042 0.000 1.163 321 A CA 1.247 53.253 52.037 -0.052 0.000 0.646 321 A CB -0.566 18.414 19.000 -0.033 0.000 0.806 321 A HN 0.516 nan 8.150 nan 0.000 0.448 322 M N -1.033 118.551 119.600 -0.026 0.000 2.349 322 M HA 0.004 4.484 4.480 0.000 0.000 0.266 322 M C 2.180 178.500 176.300 0.033 0.000 1.076 322 M CA 1.130 56.437 55.300 0.012 0.000 1.126 322 M CB -0.058 32.540 32.600 -0.003 0.000 1.392 322 M HN 0.470 nan 8.290 nan 0.000 0.440 323 A N -0.866 121.955 122.820 0.002 0.000 1.878 323 A HA -0.033 4.287 4.320 0.000 0.000 0.213 323 A C 1.956 179.588 177.584 0.080 0.000 1.192 323 A CA 0.920 52.992 52.037 0.058 0.000 0.619 323 A CB -0.755 18.305 19.000 0.101 0.000 0.837 323 A HN 0.289 nan 8.150 nan 0.000 0.446 324 V N 0.157 120.081 119.914 0.016 0.000 2.343 324 V HA -0.237 3.883 4.120 0.000 0.000 0.247 324 V C 3.067 178.977 176.094 -0.307 0.000 1.051 324 V CA 1.907 64.128 62.300 -0.130 0.000 1.036 324 V CB -1.099 30.674 31.823 -0.084 0.000 0.654 324 V HN 0.595 nan 8.190 nan 0.000 0.451 325 A N -1.165 121.539 122.820 -0.192 0.000 1.883 325 A HA -0.277 4.043 4.320 0.000 0.000 0.217 325 A C 2.139 179.570 177.584 -0.254 0.000 1.186 325 A CA 1.952 53.848 52.037 -0.234 0.000 0.624 325 A CB -0.845 18.044 19.000 -0.185 0.000 0.822 325 A HN 0.668 nan 8.150 nan 0.000 0.444 326 H N -0.324 118.640 119.070 -0.178 0.000 2.353 326 H HA -0.103 4.453 4.556 0.000 0.000 0.300 326 H C 2.028 177.342 175.328 -0.024 0.000 1.090 326 H CA 1.819 57.784 56.048 -0.138 0.000 1.327 326 H CB -0.246 29.313 29.762 -0.339 0.000 1.383 326 H HN 0.661 nan 8.280 nan 0.000 0.508 327 N N 0.244 119.006 118.700 0.103 0.000 2.166 327 N HA -0.097 4.643 4.740 0.000 0.000 0.186 327 N C 2.021 177.470 175.510 -0.103 0.000 1.019 327 N CA 0.673 53.783 53.050 0.101 0.000 0.856 327 N CB 0.109 38.720 38.487 0.208 0.000 0.993 327 N HN 0.211 nan 8.380 nan 0.000 0.426 328 I N 0.539 120.857 120.570 -0.420 0.000 2.113 328 I HA -0.262 3.908 4.170 0.000 0.000 0.238 328 I C 2.157 178.009 176.117 -0.442 0.000 1.070 328 I CA 0.980 61.891 61.300 -0.649 0.000 1.332 328 I CB -0.394 37.148 38.000 -0.764 0.000 1.044 328 I HN -0.017 nan 8.210 nan 0.000 0.402 329 V N 1.322 121.064 119.914 -0.285 0.000 2.250 329 V HA -0.347 3.773 4.120 0.000 0.000 0.250 329 V C 2.196 178.249 176.094 -0.068 0.000 1.060 329 V CA 2.296 64.495 62.300 -0.167 0.000 1.030 329 V CB -0.889 30.826 31.823 -0.180 0.000 0.643 329 V HN 0.455 nan 8.190 nan 0.000 0.445 330 N N -0.100 118.597 118.700 -0.005 0.000 2.149 330 N HA -0.184 4.556 4.740 0.000 0.000 0.188 330 N C 1.606 177.153 175.510 0.061 0.000 1.019 330 N CA 1.814 54.905 53.050 0.067 0.000 0.857 330 N CB -0.492 38.081 38.487 0.143 0.000 0.997 330 N HN 0.655 nan 8.380 nan 0.000 0.426 331 D N 0.145 120.570 120.400 0.042 0.000 2.084 331 D HA -0.013 4.627 4.640 0.000 0.000 0.194 331 D C 1.985 178.369 176.300 0.140 0.000 0.990 331 D CA 0.799 54.866 54.000 0.111 0.000 0.826 331 D CB -0.069 40.834 40.800 0.171 0.000 0.971 331 D HN 0.171 nan 8.370 nan 0.000 0.453 332 I N 0.033 120.663 120.570 0.100 0.000 2.113 332 I HA -0.285 3.885 4.170 0.000 0.000 0.242 332 I C 2.269 178.446 176.117 0.099 0.000 1.064 332 I CA 1.304 62.691 61.300 0.144 0.000 1.320 332 I CB -0.262 37.793 38.000 0.091 0.000 1.028 332 I HN -0.007 nan 8.210 nan 0.000 0.406 333 R N 0.675 121.213 120.500 0.063 0.000 2.323 333 R HA -0.039 4.301 4.340 0.000 0.000 0.198 333 R C 0.449 176.787 176.300 0.063 0.000 0.988 333 R CA 0.173 56.307 56.100 0.057 0.000 1.041 333 R CB -0.287 30.040 30.300 0.044 0.000 0.926 333 R HN 0.319 nan 8.270 nan 0.000 0.476 334 N N 1.034 119.779 118.700 0.075 0.000 2.735 334 N HA -0.229 4.511 4.740 0.000 0.000 0.248 334 N C -1.392 174.155 175.510 0.063 0.000 1.083 334 N CA 0.514 53.607 53.050 0.072 0.000 0.703 334 N CB -1.312 37.213 38.487 0.063 0.000 1.005 334 N HN 0.206 nan 8.380 nan 0.000 0.550 335 N N 0.324 119.065 118.700 0.068 0.000 2.437 335 N HA 0.372 5.112 4.740 0.000 0.000 0.259 335 N C -1.495 174.052 175.510 0.062 0.000 0.983 335 N CA -2.018 51.071 53.050 0.064 0.000 0.937 335 N CB 1.202 39.736 38.487 0.079 0.000 1.122 335 N HN 0.045 nan 8.380 nan 0.000 0.499 336 P HA -0.031 nan 4.420 nan 0.000 0.223 336 P C -0.558 176.747 177.300 0.009 0.000 1.151 336 P CA 0.475 63.595 63.100 0.033 0.000 0.787 336 P CB 0.167 31.880 31.700 0.022 0.000 0.788 337 D N 1.581 121.972 120.400 -0.015 0.000 2.571 337 D HA 0.025 4.665 4.640 0.000 0.000 0.231 337 D C 0.620 176.845 176.300 -0.125 0.000 1.133 337 D CA 1.093 55.028 54.000 -0.108 0.000 0.862 337 D CB 0.523 41.250 40.800 -0.121 0.000 1.179 337 D HN 0.060 nan 8.370 nan 0.000 0.474 338 K N 1.754 121.997 120.400 -0.262 0.000 2.477 338 K HA 0.411 4.731 4.320 0.000 0.000 0.255 338 K C -1.036 175.374 176.600 -0.318 0.000 0.952 338 K CA -0.754 55.453 56.287 -0.132 0.000 0.826 338 K CB 1.776 34.284 32.500 0.013 0.000 1.331 338 K HN 0.345 nan 8.250 nan 0.000 0.437 339 Y N -0.455 119.899 120.300 0.090 0.000 2.425 339 Y HA 0.554 5.104 4.550 0.000 0.000 0.344 339 Y C -0.071 175.896 175.900 0.112 0.000 0.969 339 Y CA -1.051 57.090 58.100 0.070 0.000 1.052 339 Y CB 2.362 40.837 38.460 0.026 0.000 1.215 339 Y HN 0.640 nan 8.280 nan 0.000 0.451 340 A N 4.556 127.524 122.820 0.248 0.000 2.317 340 A HA 0.744 5.064 4.320 0.000 0.000 0.327 340 A C -2.844 174.856 177.584 0.193 0.000 1.178 340 A CA -2.060 50.117 52.037 0.233 0.000 0.817 340 A CB 0.688 19.797 19.000 0.182 0.000 1.189 340 A HN 0.411 nan 8.150 nan 0.000 0.489 341 P HA 0.215 nan 4.420 nan 0.000 0.280 341 P C 0.271 177.627 177.300 0.093 0.000 1.244 341 P CA -0.337 62.805 63.100 0.071 0.000 0.784 341 P CB 1.320 32.973 31.700 -0.079 0.000 0.913 342 R N 3.563 124.111 120.500 0.081 0.000 2.159 342 R HA -0.087 4.253 4.340 0.000 0.000 0.237 342 R C 0.692 177.033 176.300 0.068 0.000 1.131 342 R CA 0.950 57.100 56.100 0.084 0.000 0.982 342 R CB -1.239 29.120 30.300 0.097 0.000 0.868 342 R HN 0.335 nan 8.270 nan 0.000 0.453 343 L N 1.116 122.370 121.223 0.051 0.000 3.597 343 L HA -0.212 4.128 4.340 0.000 0.000 0.440 343 L C -0.509 176.372 176.870 0.019 0.000 1.277 343 L CA 1.358 56.222 54.840 0.039 0.000 0.852 343 L CB -2.618 39.491 42.059 0.083 0.000 1.708 343 L HN 0.480 nan 8.230 nan 0.000 0.885 344 S N -1.637 114.075 115.700 0.021 0.000 2.687 344 S HA 0.939 5.409 4.470 0.000 0.000 0.283 344 S C 0.132 174.737 174.600 0.008 0.000 1.170 344 S CA -0.168 58.020 58.200 -0.020 0.000 1.008 344 S CB 2.549 65.760 63.200 0.018 0.000 1.026 344 S HN 1.237 nan 8.310 nan 0.000 0.541 345 A N 1.466 124.261 122.820 -0.042 0.000 2.408 345 A HA 0.676 4.996 4.320 0.000 0.000 0.295 345 A C -0.684 176.950 177.584 0.084 0.000 1.040 345 A CA -0.802 51.242 52.037 0.011 0.000 0.707 345 A CB 0.704 19.677 19.000 -0.044 0.000 1.235 345 A HN 0.838 nan 8.150 nan 0.000 0.418 346 I N 0.929 121.573 120.570 0.125 0.000 2.440 346 I HA 0.422 4.592 4.170 0.000 0.000 0.294 346 I C -0.373 175.684 176.117 -0.099 0.000 0.995 346 I CA -0.287 61.025 61.300 0.018 0.000 1.306 346 I CB 1.526 39.538 38.000 0.020 0.000 1.407 346 I HN 0.607 nan 8.210 nan 0.000 0.501 347 C N 7.327 126.500 119.300 -0.212 0.000 2.599 347 C HA 0.506 4.966 4.460 0.000 0.000 0.354 347 C C -0.372 174.554 174.990 -0.107 0.000 1.092 347 C CA -0.456 58.493 59.018 -0.115 0.000 1.280 347 C CB 0.289 27.969 27.740 -0.099 0.000 1.829 347 C HN 0.573 nan 8.230 nan 0.000 0.454 348 I N 4.710 125.251 120.570 -0.048 0.000 2.355 348 I HA 0.516 4.686 4.170 0.000 0.000 0.288 348 I C 0.486 176.573 176.117 -0.049 0.000 0.999 348 I CA 0.008 61.270 61.300 -0.062 0.000 1.163 348 I CB 1.460 39.474 38.000 0.023 0.000 1.316 348 I HN 0.729 nan 8.210 nan 0.000 0.454 349 A N 5.229 127.961 122.820 -0.147 0.000 2.253 349 A HA 0.308 4.628 4.320 0.000 0.000 0.316 349 A C -0.479 176.751 177.584 -0.589 0.000 1.327 349 A CA -0.519 51.432 52.037 -0.142 0.000 0.917 349 A CB 0.295 19.392 19.000 0.162 0.000 1.162 349 A HN 0.645 nan 8.150 nan 0.000 0.535 350 D N 2.715 122.986 120.400 -0.215 0.000 2.325 350 D HA 0.268 4.908 4.640 0.000 0.000 0.251 350 D C -0.477 175.793 176.300 -0.050 0.000 1.196 350 D CA -0.031 53.876 54.000 -0.154 0.000 0.866 350 D CB 0.245 41.173 40.800 0.214 0.000 1.101 350 D HN 0.359 nan 8.370 nan 0.000 0.476 351 F N 1.955 121.927 119.950 0.038 0.000 2.660 351 F HA 0.293 4.820 4.527 0.000 0.000 0.297 351 F C 1.868 177.610 175.800 -0.098 0.000 1.132 351 F CA -0.281 57.737 58.000 0.030 0.000 1.372 351 F CB 0.074 39.103 39.000 0.048 0.000 1.003 351 F HN 0.621 nan 8.300 nan 0.000 0.524 352 G N 0.449 109.192 108.800 -0.095 0.000 4.686 352 G HA2 -0.334 3.626 3.960 0.000 0.000 0.235 352 G HA3 -0.334 3.626 3.960 0.000 0.000 0.235 352 G C 1.223 175.442 174.900 -1.135 0.000 1.589 352 G CA 0.337 45.080 45.100 -0.595 0.000 1.172 352 G HN 0.326 nan 8.290 nan 0.000 0.660 353 E N 1.066 120.620 120.200 -1.076 0.000 2.166 353 E HA 0.171 4.521 4.350 0.000 0.000 0.192 353 E C 0.707 176.969 176.600 -0.563 0.000 0.967 353 E CA 1.022 56.925 56.400 -0.829 0.000 0.840 353 E CB 0.179 29.652 29.700 -0.378 0.000 0.795 353 E HN 0.659 nan 8.360 nan 0.000 0.470 354 D N -1.024 119.198 120.400 -0.297 0.000 2.727 354 D HA 0.603 5.243 4.640 0.000 0.000 0.264 354 D C -0.914 175.272 176.300 -0.190 0.000 1.101 354 D CA -0.936 52.979 54.000 -0.143 0.000 1.122 354 D CB 1.300 42.096 40.800 -0.006 0.000 1.390 354 D HN 0.044 nan 8.370 nan 0.000 0.606 355 A N -1.301 121.333 122.820 -0.309 0.000 2.612 355 A HA 0.703 5.023 4.320 0.000 0.000 0.293 355 A C -0.483 176.693 177.584 -0.680 0.000 1.075 355 A CA -0.446 51.141 52.037 -0.750 0.000 0.680 355 A CB 1.487 20.184 19.000 -0.505 0.000 1.279 355 A HN 0.761 nan 8.150 nan 0.000 0.411 356 G N -0.274 107.965 108.800 -0.935 0.000 2.332 356 G HA2 0.546 4.506 3.960 0.000 0.000 0.310 356 G HA3 0.546 4.506 3.960 0.000 0.000 0.310 356 G C -1.015 173.493 174.900 -0.654 0.000 1.123 356 G CA -0.304 44.477 45.100 -0.532 0.000 0.873 356 G HN 0.851 nan 8.290 nan 0.000 0.460 357 F N 3.193 122.673 119.950 -0.783 0.000 2.385 357 F HA 0.696 5.223 4.527 0.000 0.000 0.360 357 F C -1.276 174.144 175.800 -0.634 0.000 1.122 357 F CA -1.632 56.027 58.000 -0.568 0.000 1.090 357 F CB 0.866 39.672 39.000 -0.324 0.000 1.150 357 F HN 0.268 nan 8.300 nan 0.000 0.472 358 F N 7.639 127.208 119.950 -0.636 0.000 2.460 358 F HA 0.372 4.899 4.527 0.000 0.000 0.341 358 F C -0.903 174.576 175.800 -0.534 0.000 1.130 358 F CA -1.037 56.693 58.000 -0.450 0.000 0.962 358 F CB 1.330 40.116 39.000 -0.357 0.000 1.171 358 F HN 0.353 nan 8.300 nan 0.000 0.436 359 F N 3.078 122.840 119.950 -0.314 0.000 2.467 359 F HA 0.820 5.347 4.527 0.000 0.000 0.336 359 F C -0.810 174.966 175.800 -0.041 0.000 1.123 359 F CA -0.666 57.214 58.000 -0.200 0.000 0.964 359 F CB 0.954 39.909 39.000 -0.075 0.000 1.136 359 F HN 0.541 nan 8.300 nan 0.000 0.447 360 A N 4.649 127.068 122.820 -0.668 0.000 2.343 360 A HA 0.517 4.837 4.320 0.000 0.000 0.308 360 A C -1.851 175.280 177.584 -0.754 0.000 1.092 360 A CA -0.543 51.147 52.037 -0.579 0.000 0.751 360 A CB 1.255 20.092 19.000 -0.272 0.000 1.203 360 A HN 0.677 nan 8.150 nan 0.000 0.452 361 D N 3.476 123.504 120.400 -0.621 0.000 2.421 361 D HA 0.568 5.208 4.640 0.000 0.000 0.254 361 D C -2.718 173.492 176.300 -0.150 0.000 1.238 361 D CA -1.364 52.406 54.000 -0.383 0.000 0.919 361 D CB 2.208 42.803 40.800 -0.343 0.000 1.152 361 D HN 0.227 nan 8.370 nan 0.000 0.552 362 P HA 0.121 nan 4.420 nan 0.000 0.297 362 P C 0.885 178.116 177.300 -0.114 0.000 1.303 362 P CA -0.607 62.441 63.100 -0.086 0.000 0.753 362 P CB 0.868 32.557 31.700 -0.018 0.000 1.281 363 V N -0.986 118.880 119.914 -0.079 0.000 2.407 363 V HA -0.069 4.051 4.120 0.000 0.000 0.245 363 V C 1.224 177.292 176.094 -0.043 0.000 1.041 363 V CA 1.350 63.607 62.300 -0.073 0.000 1.040 363 V CB -0.769 31.027 31.823 -0.044 0.000 0.671 363 V HN 0.335 nan 8.190 nan 0.000 0.455 364 I N 2.195 122.757 120.570 -0.013 0.000 2.337 364 I HA 0.231 4.401 4.170 0.000 0.000 0.291 364 I C -2.251 173.860 176.117 -0.009 0.000 1.046 364 I CA -1.760 59.539 61.300 -0.001 0.000 1.324 364 I CB 0.795 38.810 38.000 0.026 0.000 1.409 364 I HN 0.118 nan 8.210 nan 0.000 0.494 365 P HA 0.135 nan 4.420 nan 0.000 0.270 365 P C -2.412 174.885 177.300 -0.005 0.000 1.223 365 P CA -0.878 62.212 63.100 -0.017 0.000 0.785 365 P CB -0.260 31.429 31.700 -0.020 0.000 0.923 366 P HA 0.265 nan 4.420 nan 0.000 0.285 366 P C -0.561 176.730 177.300 -0.015 0.000 1.259 366 P CA -0.236 62.859 63.100 -0.009 0.000 0.794 366 P CB 0.958 32.656 31.700 -0.003 0.000 0.940 367 R N 1.641 122.127 120.500 -0.025 0.000 2.410 367 R HA 0.158 4.498 4.340 0.000 0.000 0.288 367 R C 1.029 177.317 176.300 -0.021 0.000 1.051 367 R CA -0.470 55.608 56.100 -0.038 0.000 1.021 367 R CB 0.850 31.113 30.300 -0.062 0.000 1.032 367 R HN 0.484 nan 8.270 nan 0.000 0.481 368 E N 2.056 122.245 120.200 -0.017 0.000 2.072 368 E HA -0.104 4.246 4.350 0.000 0.000 0.190 368 E C -0.007 176.605 176.600 0.021 0.000 0.982 368 E CA 1.236 57.643 56.400 0.011 0.000 0.803 368 E CB 0.383 30.103 29.700 0.032 0.000 0.755 368 E HN 0.555 nan 8.360 nan 0.000 0.453 369 R N -1.659 118.844 120.500 0.005 0.000 2.690 369 R HA 0.493 4.833 4.340 0.000 0.000 0.269 369 R C -1.433 174.856 176.300 -0.019 0.000 1.037 369 R CA -0.603 55.518 56.100 0.035 0.000 0.877 369 R CB 1.162 31.531 30.300 0.115 0.000 1.255 369 R HN -0.028 nan 8.270 nan 0.000 0.467 370 V N -1.014 118.926 119.914 0.043 0.000 3.040 370 V HA 0.781 4.901 4.120 0.000 0.000 0.312 370 V C -0.679 175.531 176.094 0.193 0.000 1.115 370 V CA -1.015 61.314 62.300 0.049 0.000 0.998 370 V CB 2.146 33.981 31.823 0.021 0.000 1.042 370 V HN 0.809 nan 8.190 nan 0.000 0.433 371 I N 2.436 123.172 120.570 0.276 0.000 2.512 371 I HA 0.587 4.757 4.170 0.000 0.000 0.287 371 I C -0.519 175.765 176.117 0.278 0.000 1.069 371 I CA -0.315 61.177 61.300 0.321 0.000 1.056 371 I CB 2.479 40.767 38.000 0.481 0.000 1.229 371 I HN 0.966 nan 8.210 nan 0.000 0.429 372 T N 2.101 116.787 114.554 0.219 0.000 2.815 372 T HA 0.710 5.060 4.350 0.000 0.000 0.289 372 T C -0.615 174.163 174.700 0.129 0.000 1.000 372 T CA -0.865 61.326 62.100 0.152 0.000 0.958 372 T CB 1.850 70.842 68.868 0.208 0.000 0.944 372 T HN 0.402 nan 8.240 nan 0.000 0.442 373 K N 2.269 122.734 120.400 0.109 0.000 2.508 373 K HA 0.732 5.052 4.320 0.000 0.000 0.260 373 K C -1.341 175.282 176.600 0.037 0.000 0.949 373 K CA -0.753 55.628 56.287 0.156 0.000 0.834 373 K CB 2.873 35.564 32.500 0.319 0.000 1.365 373 K HN 0.793 nan 8.250 nan 0.000 0.437 374 M N 1.475 121.119 119.600 0.073 0.000 2.326 374 M HA 0.734 5.214 4.480 0.000 0.000 0.292 374 M C -1.194 175.124 176.300 0.029 0.000 1.081 374 M CA -0.163 55.133 55.300 -0.005 0.000 0.919 374 M CB 2.025 34.670 32.600 0.074 0.000 1.634 374 M HN 0.717 nan 8.290 nan 0.000 0.451 375 G N 2.763 111.462 108.800 -0.169 0.000 2.451 375 G HA2 0.224 4.184 3.960 0.000 0.000 0.292 375 G HA3 0.224 4.184 3.960 0.000 0.000 0.292 375 G C -0.737 174.038 174.900 -0.208 0.000 1.427 375 G CA -0.635 44.411 45.100 -0.090 0.000 0.792 375 G HN 0.730 nan 8.290 nan 0.000 0.498 376 K N -0.329 120.093 120.400 0.036 0.000 2.057 376 K HA -0.051 4.269 4.320 0.000 0.000 0.206 376 K C 2.337 179.092 176.600 0.258 0.000 1.050 376 K CA 1.888 58.264 56.287 0.148 0.000 0.935 376 K CB -0.123 32.548 32.500 0.286 0.000 0.715 376 K HN 0.743 nan 8.250 nan 0.000 0.439 377 W N 1.280 122.714 121.300 0.224 0.000 2.305 377 W HA -0.217 4.443 4.660 0.000 0.000 0.308 377 W C 1.672 178.313 176.519 0.203 0.000 1.226 377 W CA 1.113 58.577 57.345 0.198 0.000 1.253 377 W CB -1.038 28.432 29.460 0.016 0.000 1.146 377 W HN -0.025 nan 8.180 nan 0.000 0.507 378 A N 1.073 123.272 122.820 -1.035 0.000 1.972 378 A HA -0.289 4.031 4.320 0.000 0.000 0.219 378 A C 2.211 179.639 177.584 -0.261 0.000 1.169 378 A CA 1.886 53.341 52.037 -0.971 0.000 0.635 378 A CB -1.604 16.632 19.000 -1.273 0.000 0.810 378 A HN 0.659 nan 8.150 nan 0.000 0.446 379 H N -1.954 116.950 119.070 -0.277 0.000 2.357 379 H HA -0.156 4.400 4.556 0.000 0.000 0.301 379 H C 1.794 177.011 175.328 -0.185 0.000 1.082 379 H CA 1.970 57.865 56.048 -0.255 0.000 1.342 379 H CB -0.141 29.389 29.762 -0.386 0.000 1.389 379 H HN 0.581 nan 8.280 nan 0.000 0.511 380 Y N -0.559 119.640 120.300 -0.168 0.000 2.242 380 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 380 Y C 2.582 178.455 175.900 -0.044 0.000 1.137 380 Y CA 1.040 59.045 58.100 -0.159 0.000 1.181 380 Y CB -0.651 37.814 38.460 0.008 0.000 0.989 380 Y HN 0.153 nan 8.280 nan 0.000 0.527 381 F N 1.172 121.173 119.950 0.084 0.000 2.126 381 F HA -0.230 4.297 4.527 0.000 0.000 0.299 381 F C 2.398 178.249 175.800 0.085 0.000 1.096 381 F CA 1.820 59.874 58.000 0.090 0.000 1.255 381 F CB -0.186 38.884 39.000 0.116 0.000 0.997 381 F HN -0.106 nan 8.300 nan 0.000 0.479 382 K N -0.662 119.839 120.400 0.168 0.000 2.097 382 K HA -0.137 4.183 4.320 0.000 0.000 0.205 382 K C 1.867 178.496 176.600 0.048 0.000 1.050 382 K CA 1.882 58.258 56.287 0.149 0.000 0.938 382 K CB -0.272 32.305 32.500 0.128 0.000 0.718 382 K HN 0.221 nan 8.250 nan 0.000 0.442 383 T N 0.472 114.962 114.554 -0.107 0.000 2.777 383 T HA -0.071 4.279 4.350 0.000 0.000 0.266 383 T C 1.847 176.496 174.700 -0.086 0.000 1.040 383 T CA 1.121 63.141 62.100 -0.134 0.000 1.141 383 T CB -0.279 68.451 68.868 -0.231 0.000 0.868 383 T HN 0.374 nan 8.240 nan 0.000 0.444 384 A N 1.382 124.151 122.820 -0.086 0.000 1.858 384 A HA -0.055 4.265 4.320 0.000 0.000 0.216 384 A C 2.014 179.556 177.584 -0.071 0.000 1.190 384 A CA 1.419 53.392 52.037 -0.107 0.000 0.617 384 A CB -1.082 17.809 19.000 -0.181 0.000 0.827 384 A HN 0.444 nan 8.150 nan 0.000 0.443 385 F N 0.874 120.687 119.950 -0.229 0.000 2.161 385 F HA -0.156 4.371 4.527 0.000 0.000 0.300 385 F C 2.175 177.991 175.800 0.026 0.000 1.089 385 F CA 1.986 59.946 58.000 -0.067 0.000 1.282 385 F CB -0.302 38.669 39.000 -0.048 0.000 1.010 385 F HN 0.485 nan 8.300 nan 0.000 0.485 386 E N 0.321 120.428 120.200 -0.156 0.000 2.033 386 E HA -0.264 4.086 4.350 0.000 0.000 0.199 386 E C 2.156 178.465 176.600 -0.485 0.000 1.011 386 E CA 1.585 57.669 56.400 -0.526 0.000 0.815 386 E CB -0.049 29.506 29.700 -0.243 0.000 0.755 386 E HN 0.203 nan 8.360 nan 0.000 0.451 387 K N 0.026 120.287 120.400 -0.231 0.000 2.113 387 K HA -0.210 4.110 4.320 0.000 0.000 0.208 387 K C 2.086 178.634 176.600 -0.086 0.000 1.047 387 K CA 1.364 57.570 56.287 -0.136 0.000 0.928 387 K CB -0.769 31.687 32.500 -0.074 0.000 0.716 387 K HN 0.382 nan 8.250 nan 0.000 0.446 388 Y N 0.201 120.356 120.300 -0.242 0.000 2.184 388 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 388 Y C 2.196 177.989 175.900 -0.177 0.000 1.129 388 Y CA 0.988 58.982 58.100 -0.176 0.000 1.144 388 Y CB -0.602 37.760 38.460 -0.163 0.000 0.995 388 Y HN -0.030 nan 8.280 nan 0.000 0.513 389 F N -0.117 119.389 119.950 -0.741 0.000 2.134 389 F HA -0.214 4.313 4.527 0.000 0.000 0.299 389 F C 1.931 177.429 175.800 -0.503 0.000 1.097 389 F CA 1.187 58.743 58.000 -0.741 0.000 1.264 389 F CB -0.365 38.203 39.000 -0.720 0.000 1.001 389 F HN 0.072 nan 8.300 nan 0.000 0.479 390 L N -1.021 120.037 121.223 -0.275 0.000 2.079 390 L HA -0.248 4.092 4.340 0.000 0.000 0.210 390 L C 2.047 178.812 176.870 -0.175 0.000 1.081 390 L CA 1.638 56.371 54.840 -0.178 0.000 0.752 390 L CB -1.967 40.010 42.059 -0.137 0.000 0.896 390 L HN 0.503 nan 8.230 nan 0.000 0.433 391 W N 1.015 122.125 121.300 -0.317 0.000 2.388 391 W HA -0.187 4.473 4.660 0.000 0.000 0.294 391 W C 2.492 178.815 176.519 -0.327 0.000 1.212 391 W CA 1.489 58.682 57.345 -0.253 0.000 1.271 391 W CB 0.057 29.408 29.460 -0.183 0.000 1.126 391 W HN 0.018 nan 8.180 nan 0.000 0.535 392 K N -0.177 119.984 120.400 -0.398 0.000 2.002 392 K HA -0.194 4.126 4.320 0.000 0.000 0.209 392 K C 1.787 178.023 176.600 -0.606 0.000 1.048 392 K CA 2.072 57.981 56.287 -0.630 0.000 0.930 392 K CB -1.008 31.014 32.500 -0.796 0.000 0.714 392 K HN 0.077 nan 8.250 nan 0.000 0.438 393 V N 1.571 121.104 119.914 -0.635 0.000 2.324 393 V HA -0.269 3.851 4.120 0.000 0.000 0.250 393 V C 2.246 178.227 176.094 -0.188 0.000 1.060 393 V CA 1.762 63.797 62.300 -0.443 0.000 1.042 393 V CB -0.536 30.921 31.823 -0.611 0.000 0.650 393 V HN 0.301 nan 8.190 nan 0.000 0.450 394 R N -0.216 120.108 120.500 -0.294 0.000 2.236 394 R HA -0.008 4.332 4.340 0.000 0.000 0.208 394 R C 1.100 177.252 176.300 -0.248 0.000 1.036 394 R CA 1.104 57.079 56.100 -0.208 0.000 1.001 394 R CB -0.098 30.075 30.300 -0.212 0.000 0.896 394 R HN 0.564 nan 8.270 nan 0.000 0.464 395 N N -1.352 116.986 118.700 -0.603 0.000 2.235 395 N HA 0.132 4.872 4.740 0.000 0.000 0.231 395 N C 0.101 175.076 175.510 -0.892 0.000 1.177 395 N CA 0.483 53.107 53.050 -0.710 0.000 0.874 395 N CB 1.874 39.556 38.487 -1.341 0.000 1.097 395 N HN 0.203 nan 8.380 nan 0.000 0.518 396 G N 0.742 108.771 108.800 -1.286 0.000 2.143 396 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 396 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 396 G C -0.250 173.870 174.900 -1.301 0.000 0.981 396 G CA -0.203 43.513 45.100 -2.308 0.000 0.665 396 G HN 0.392 nan 8.290 nan 0.000 0.528 397 N N -0.047 118.272 118.700 -0.636 0.000 2.571 397 N HA 0.407 5.147 4.740 0.000 0.000 0.286 397 N C 1.079 176.468 175.510 -0.200 0.000 1.138 397 N CA -0.798 52.070 53.050 -0.303 0.000 0.859 397 N CB 0.787 39.119 38.487 -0.259 0.000 1.414 397 N HN -0.095 nan 8.380 nan 0.000 0.529 398 I N 0.710 121.209 120.570 -0.119 0.000 2.876 398 I HA 0.135 4.305 4.170 0.000 0.000 0.264 398 I C 0.992 177.024 176.117 -0.143 0.000 1.204 398 I CA 0.550 61.698 61.300 -0.254 0.000 1.485 398 I CB -0.784 37.061 38.000 -0.257 0.000 1.103 398 I HN 0.515 nan 8.210 nan 0.000 0.446 399 A N 2.645 125.413 122.820 -0.086 0.000 3.218 399 A HA 0.550 4.870 4.320 0.000 0.000 0.321 399 A C -2.425 175.125 177.584 -0.057 0.000 1.012 399 A CA -1.072 50.934 52.037 -0.053 0.000 0.948 399 A CB -0.502 18.483 19.000 -0.026 0.000 1.050 399 A HN -0.021 nan 8.150 nan 0.000 0.492 400 P HA 0.112 nan 4.420 nan 0.000 0.271 400 P C 1.216 178.460 177.300 -0.093 0.000 1.216 400 P CA 0.148 63.233 63.100 -0.024 0.000 0.771 400 P CB 1.236 32.986 31.700 0.083 0.000 0.864 401 S N 2.799 118.518 115.700 0.032 0.000 2.420 401 S HA -0.260 4.210 4.470 0.000 0.000 0.237 401 S C 1.622 176.253 174.600 0.051 0.000 1.023 401 S CA 1.360 59.583 58.200 0.038 0.000 0.991 401 S CB -1.511 61.735 63.200 0.075 0.000 0.792 401 S HN 0.580 nan 8.310 nan 0.000 0.488 402 F N 1.931 121.920 119.950 0.065 0.000 2.259 402 F HA 0.219 4.746 4.527 0.000 0.000 0.298 402 F C 2.197 178.042 175.800 0.074 0.000 1.088 402 F CA 0.855 58.889 58.000 0.058 0.000 1.358 402 F CB -0.691 38.336 39.000 0.046 0.000 1.040 402 F HN 0.226 nan 8.300 nan 0.000 0.505 403 E N 0.706 120.426 120.200 -0.800 0.000 2.077 403 E HA -0.272 4.078 4.350 0.000 0.000 0.193 403 E C 2.247 178.775 176.600 -0.119 0.000 0.989 403 E CA 1.437 57.566 56.400 -0.450 0.000 0.800 403 E CB -0.286 29.205 29.700 -0.348 0.000 0.746 403 E HN 0.691 nan 8.360 nan 0.000 0.452 404 E N 0.313 120.461 120.200 -0.087 0.000 2.058 404 E HA -0.232 4.118 4.350 0.000 0.000 0.194 404 E C 1.983 178.575 176.600 -0.014 0.000 0.997 404 E CA 1.261 57.643 56.400 -0.030 0.000 0.801 404 E CB 0.115 29.801 29.700 -0.022 0.000 0.746 404 E HN 0.096 nan 8.360 nan 0.000 0.450 405 K N -0.238 120.171 120.400 0.016 0.000 2.103 405 K HA -0.074 4.246 4.320 0.000 0.000 0.204 405 K C 2.057 178.696 176.600 0.065 0.000 1.052 405 K CA 0.791 57.097 56.287 0.033 0.000 0.945 405 K CB 0.086 32.624 32.500 0.063 0.000 0.722 405 K HN -0.010 nan 8.250 nan 0.000 0.443 406 V N 1.554 121.545 119.914 0.128 0.000 2.343 406 V HA -0.244 3.876 4.120 0.000 0.000 0.247 406 V C 2.033 178.268 176.094 0.234 0.000 1.051 406 V CA 1.644 64.085 62.300 0.234 0.000 1.036 406 V CB -0.343 31.633 31.823 0.254 0.000 0.654 406 V HN 0.296 nan 8.190 nan 0.000 0.451 407 L N -0.637 120.652 121.223 0.110 0.000 2.275 407 L HA -0.147 4.193 4.340 0.000 0.000 0.215 407 L C 2.415 179.291 176.870 0.009 0.000 1.119 407 L CA 1.198 56.076 54.840 0.064 0.000 0.790 407 L CB -0.440 41.640 42.059 0.035 0.000 0.919 407 L HN 0.399 nan 8.230 nan 0.000 0.443 408 E N 0.435 120.616 120.200 -0.033 0.000 2.028 408 E HA -0.158 4.192 4.350 0.000 0.000 0.190 408 E C 2.272 178.827 176.600 -0.075 0.000 0.984 408 E CA 1.062 57.397 56.400 -0.108 0.000 0.800 408 E CB -0.007 29.602 29.700 -0.152 0.000 0.758 408 E HN 0.392 nan 8.360 nan 0.000 0.448 409 I N 0.175 120.700 120.570 -0.076 0.000 2.163 409 I HA -0.266 3.904 4.170 0.000 0.000 0.243 409 I C 1.934 177.881 176.117 -0.284 0.000 1.085 409 I CA 1.221 62.400 61.300 -0.202 0.000 1.347 409 I CB -0.242 37.581 38.000 -0.296 0.000 1.044 409 I HN 0.065 nan 8.210 nan 0.000 0.408 410 F N 0.146 120.044 119.950 -0.087 0.000 2.234 410 F HA 0.024 4.551 4.527 0.000 0.000 0.296 410 F C 1.795 177.503 175.800 -0.154 0.000 1.089 410 F CA 1.088 59.014 58.000 -0.124 0.000 1.343 410 F CB 0.008 38.924 39.000 -0.139 0.000 1.040 410 F HN -0.089 nan 8.300 nan 0.000 0.498 411 L N -1.362 119.860 121.223 -0.003 0.000 3.259 411 L HA 0.224 4.564 4.340 0.000 0.000 0.292 411 L C 0.345 177.236 176.870 0.034 0.000 1.219 411 L CA -0.103 54.678 54.840 -0.097 0.000 1.035 411 L CB 0.025 41.823 42.059 -0.436 0.000 1.424 411 L HN -0.101 nan 8.230 nan 0.000 0.603 412 K N 0.721 121.134 120.400 0.021 0.000 3.016 412 K HA -0.163 4.157 4.320 0.000 0.000 0.262 412 K C -0.034 176.629 176.600 0.104 0.000 1.043 412 K CA 0.205 56.524 56.287 0.054 0.000 0.761 412 K CB -1.276 31.288 32.500 0.108 0.000 1.230 412 K HN 0.086 nan 8.250 nan 0.000 0.485 413 V N 2.044 121.988 119.914 0.050 0.000 2.461 413 V HA 0.094 4.214 4.120 0.000 0.000 0.275 413 V C 0.445 176.488 176.094 -0.084 0.000 1.047 413 V CA -0.248 62.118 62.300 0.110 0.000 0.955 413 V CB 0.924 32.852 31.823 0.175 0.000 0.988 413 V HN 0.187 nan 8.190 nan 0.000 0.471 414 H N 7.699 126.824 119.070 0.092 0.000 2.638 414 H HA 0.266 4.822 4.556 0.000 0.000 0.317 414 H C -1.679 173.686 175.328 0.061 0.000 1.006 414 H CA -1.698 54.389 56.048 0.065 0.000 1.222 414 H CB 1.900 31.696 29.762 0.056 0.000 1.419 414 H HN 0.484 nan 8.280 nan 0.000 0.489 415 P HA -0.094 nan 4.420 nan 0.000 0.218 415 P C 0.566 177.910 177.300 0.073 0.000 1.149 415 P CA 1.191 64.340 63.100 0.081 0.000 0.817 415 P CB 0.809 32.533 31.700 0.040 0.000 0.785 416 I N -4.188 116.428 120.570 0.076 0.000 2.894 416 I HA 0.578 4.748 4.170 0.000 0.000 0.302 416 I C -1.188 175.015 176.117 0.143 0.000 1.188 416 I CA -1.413 59.939 61.300 0.087 0.000 1.014 416 I CB 2.790 40.792 38.000 0.003 0.000 1.242 416 I HN -0.301 nan 8.210 nan 0.000 0.430 417 E N 3.335 123.641 120.200 0.177 0.000 2.299 417 E HA 0.514 4.864 4.350 0.000 0.000 0.265 417 E C -1.435 175.261 176.600 0.160 0.000 0.911 417 E CA -1.093 55.398 56.400 0.152 0.000 0.789 417 E CB 2.480 32.223 29.700 0.073 0.000 1.246 417 E HN 0.422 nan 8.360 nan 0.000 0.427 418 L N 1.705 122.945 121.223 0.028 0.000 2.500 418 L HA 0.097 4.437 4.340 0.000 0.000 0.272 418 L C -0.755 176.050 176.870 -0.110 0.000 1.149 418 L CA -0.138 54.583 54.840 -0.198 0.000 0.897 418 L CB 0.056 42.005 42.059 -0.183 0.000 1.178 418 L HN 0.676 nan 8.230 nan 0.000 0.473 419 c N 6.115 124.644 118.600 -0.119 0.000 2.307 419 c HA 0.308 4.878 4.570 0.000 0.000 0.340 419 c C 1.609 175.668 174.090 -0.051 0.000 1.275 419 c CA -0.731 55.574 56.329 -0.040 0.000 1.811 419 c CB -0.030 42.490 42.510 0.016 0.000 2.372 419 c HN 1.035 nan 8.230 nan 0.000 0.531 420 K N 2.537 122.919 120.400 -0.030 0.000 2.186 420 K HA 0.078 4.398 4.320 0.000 0.000 0.202 420 K C -0.154 176.438 176.600 -0.013 0.000 1.052 420 K CA 0.981 57.252 56.287 -0.026 0.000 0.965 420 K CB 0.165 32.652 32.500 -0.020 0.000 0.746 420 K HN 0.652 nan 8.250 nan 0.000 0.457 421 D N -0.234 120.164 120.400 -0.004 0.000 2.478 421 D HA 0.172 4.812 4.640 0.000 0.000 0.240 421 D C -0.311 175.994 176.300 0.010 0.000 1.364 421 D CA -0.787 53.214 54.000 0.002 0.000 0.987 421 D CB 1.079 41.879 40.800 -0.001 0.000 1.328 421 D HN 0.156 nan 8.370 nan 0.000 0.584 422 c N 2.730 121.339 118.600 0.015 0.000 2.522 422 c HA 0.105 4.675 4.570 0.000 0.000 0.271 422 c C 1.112 175.204 174.090 0.002 0.000 1.425 422 c CA -0.247 56.096 56.329 0.023 0.000 1.751 422 c CB -1.187 41.350 42.510 0.044 0.000 1.775 422 c HN 0.572 nan 8.230 nan 0.000 0.557 423 E N 1.287 121.484 120.200 -0.005 0.000 2.159 423 E HA 0.421 4.771 4.350 0.000 0.000 0.272 423 E C 0.253 176.843 176.600 -0.017 0.000 1.138 423 E CA 0.335 56.726 56.400 -0.015 0.000 0.915 423 E CB -0.168 29.524 29.700 -0.014 0.000 1.028 423 E HN 0.598 nan 8.360 nan 0.000 0.423 424 G N 2.329 111.112 108.800 -0.027 0.000 2.339 424 G HA2 0.318 4.278 3.960 0.000 0.000 0.302 424 G HA3 0.318 4.278 3.960 0.000 0.000 0.302 424 G C -1.029 173.844 174.900 -0.046 0.000 1.425 424 G CA -0.485 44.598 45.100 -0.027 0.000 0.899 424 G HN 0.605 nan 8.290 nan 0.000 0.619 425 A N 1.389 124.184 122.820 -0.041 0.000 2.531 425 A HA 0.603 4.923 4.320 0.000 0.000 0.236 425 A C -1.570 175.968 177.584 -0.076 0.000 1.062 425 A CA -0.303 51.698 52.037 -0.059 0.000 0.760 425 A CB -0.330 18.650 19.000 -0.033 0.000 0.995 425 A HN 0.568 nan 8.150 nan 0.000 0.501 426 P HA 0.217 nan 4.420 nan 0.000 0.268 426 P C 0.985 178.283 177.300 -0.004 0.000 1.204 426 P CA 1.422 64.408 63.100 -0.191 0.000 0.768 426 P CB 0.910 32.285 31.700 -0.542 0.000 0.842 427 G N 1.920 110.779 108.800 0.097 0.000 2.284 427 G HA2 -0.253 3.707 3.960 0.000 0.000 0.230 427 G HA3 -0.253 3.707 3.960 0.000 0.000 0.230 427 G C 0.367 175.304 174.900 0.062 0.000 1.021 427 G CA 0.305 45.466 45.100 0.102 0.000 0.619 427 G HN 0.890 nan 8.290 nan 0.000 0.510 428 S N 0.530 116.252 115.700 0.037 0.000 2.576 428 S HA 0.683 5.153 4.470 0.000 0.000 0.276 428 S C 0.247 174.867 174.600 0.033 0.000 1.339 428 S CA -0.089 58.127 58.200 0.026 0.000 1.039 428 S CB 1.530 64.736 63.200 0.010 0.000 0.902 428 S HN 0.490 nan 8.310 nan 0.000 0.516 429 R N 1.810 122.326 120.500 0.026 0.000 2.234 429 R HA 0.407 4.747 4.340 0.000 0.000 0.324 429 R C 0.079 176.392 176.300 0.022 0.000 1.054 429 R CA -0.360 55.756 56.100 0.027 0.000 0.912 429 R CB -0.308 30.004 30.300 0.021 0.000 1.030 429 R HN 0.789 nan 8.270 nan 0.000 0.455 430 c N 0.000 118.615 118.600 0.026 0.000 2.653 430 c HA 0.000 4.570 4.570 0.000 0.000 0.325 430 c CA 0.000 56.340 56.329 0.018 0.000 1.963 430 c CB 0.000 42.522 42.510 0.020 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568