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 2c7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 I N -1.474 119.028 120.570 -0.113 0.000 2.947 2 I HA 0.697 4.866 4.170 -0.001 0.000 0.314 2 I C -0.361 175.714 176.117 -0.070 0.000 1.028 2 I CA -0.620 60.630 61.300 -0.084 0.000 1.077 2 I CB 1.780 39.721 38.000 -0.099 0.000 1.274 2 I HN 0.917 nan 8.210 nan 0.000 0.485 3 E N 2.823 122.996 120.200 -0.045 0.000 2.313 3 E HA 0.312 4.662 4.350 -0.001 0.000 0.276 3 E C -1.293 175.293 176.600 -0.024 0.000 1.031 3 E CA -0.638 55.748 56.400 -0.024 0.000 0.857 3 E CB 1.165 30.856 29.700 -0.013 0.000 1.040 3 E HN 0.502 nan 8.360 nan 0.000 0.408 4 I N 4.816 125.389 120.570 0.005 0.000 2.437 4 I HA 0.054 4.224 4.170 -0.001 0.000 0.279 4 I C 1.001 177.161 176.117 0.072 0.000 1.028 4 I CA -0.391 60.935 61.300 0.045 0.000 1.142 4 I CB 0.949 39.002 38.000 0.089 0.000 1.266 4 I HN 0.473 nan 8.210 nan 0.000 0.461 5 K N 2.488 122.929 120.400 0.069 0.000 2.001 5 K HA -0.023 4.297 4.320 -0.001 0.000 0.208 5 K C 0.361 177.019 176.600 0.098 0.000 1.048 5 K CA 1.027 57.355 56.287 0.068 0.000 0.932 5 K CB -0.151 32.378 32.500 0.049 0.000 0.715 5 K HN 0.601 nan 8.250 nan 0.000 0.437 6 D N 1.899 122.397 120.400 0.163 0.000 2.380 6 D HA 0.127 4.767 4.640 -0.001 0.000 0.230 6 D C -0.521 175.855 176.300 0.127 0.000 1.154 6 D CA -0.137 53.951 54.000 0.147 0.000 0.859 6 D CB 0.934 41.844 40.800 0.183 0.000 1.045 6 D HN -0.015 nan 8.370 nan 0.000 0.495 7 K N 3.029 123.467 120.400 0.064 0.000 2.054 7 K HA 0.014 4.334 4.320 -0.001 0.000 0.242 7 K C 1.296 177.882 176.600 -0.024 0.000 1.157 7 K CA -0.140 56.170 56.287 0.037 0.000 1.079 7 K CB 0.468 32.993 32.500 0.042 0.000 1.331 7 K HN 0.323 nan 8.250 nan 0.000 0.317 8 Q N 0.630 120.359 119.800 -0.117 0.000 2.234 8 Q HA -0.087 4.252 4.340 -0.001 0.000 0.206 8 Q C 1.193 177.140 176.000 -0.089 0.000 0.980 8 Q CA 1.126 56.813 55.803 -0.194 0.000 0.869 8 Q CB 0.122 28.586 28.738 -0.457 0.000 0.912 8 Q HN 0.509 nan 8.270 nan 0.000 0.436 9 L N 0.705 121.905 121.223 -0.038 0.000 2.700 9 L HA 0.143 4.483 4.340 -0.001 0.000 0.234 9 L C 0.286 177.181 176.870 0.041 0.000 1.156 9 L CA -0.293 54.552 54.840 0.008 0.000 0.946 9 L CB 0.092 42.159 42.059 0.014 0.000 1.216 9 L HN -0.115 nan 8.230 nan 0.000 0.493 10 T N 0.832 115.405 114.554 0.032 0.000 2.933 10 T HA 0.204 4.553 4.350 -0.001 0.000 0.306 10 T C 1.298 176.027 174.700 0.050 0.000 1.045 10 T CA 1.205 63.333 62.100 0.046 0.000 1.143 10 T CB 0.900 69.788 68.868 0.034 0.000 1.003 10 T HN 0.637 nan 8.240 nan 0.000 0.540 11 G N 2.362 111.199 108.800 0.063 0.000 2.179 11 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.260 11 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.260 11 G C 0.062 175.007 174.900 0.074 0.000 0.977 11 G CA -0.209 44.927 45.100 0.059 0.000 0.641 11 G HN 0.656 nan 8.290 nan 0.000 0.533 12 L N 0.352 121.635 121.223 0.100 0.000 2.322 12 L HA 0.681 5.020 4.340 -0.001 0.000 0.279 12 L C 0.810 177.796 176.870 0.193 0.000 1.036 12 L CA -1.007 53.911 54.840 0.129 0.000 0.807 12 L CB 1.355 43.489 42.059 0.125 0.000 1.226 12 L HN 0.110 nan 8.230 nan 0.000 0.433 13 R N 2.560 123.175 120.500 0.191 0.000 2.474 13 R HA 0.673 5.013 4.340 -0.001 0.000 0.295 13 R C -1.057 175.436 176.300 0.321 0.000 0.980 13 R CA -0.447 55.773 56.100 0.201 0.000 0.934 13 R CB 1.592 31.966 30.300 0.123 0.000 1.101 13 R HN 0.439 nan 8.270 nan 0.000 0.469 14 F N 0.636 120.652 119.950 0.111 0.000 2.626 14 F HA 0.675 5.202 4.527 -0.001 0.000 0.311 14 F C -0.854 174.950 175.800 0.007 0.000 1.088 14 F CA -1.714 56.346 58.000 0.099 0.000 0.949 14 F CB 1.065 40.123 39.000 0.097 0.000 1.322 14 F HN 0.429 nan 8.300 nan 0.000 0.461 15 I N -0.271 120.268 120.570 -0.052 0.000 2.648 15 I HA 0.627 4.796 4.170 -0.001 0.000 0.304 15 I C -1.320 174.779 176.117 -0.031 0.000 1.009 15 I CA -0.598 60.586 61.300 -0.193 0.000 1.114 15 I CB 2.026 39.837 38.000 -0.314 0.000 1.293 15 I HN 0.599 nan 8.210 nan 0.000 0.449 16 D N 5.974 126.305 120.400 -0.115 0.000 2.479 16 D HA 0.428 5.067 4.640 -0.001 0.000 0.247 16 D C -0.603 175.569 176.300 -0.213 0.000 1.119 16 D CA -0.234 53.726 54.000 -0.067 0.000 0.922 16 D CB 0.565 41.362 40.800 -0.004 0.000 1.014 16 D HN 0.516 nan 8.370 nan 0.000 0.510 17 L N 2.606 123.701 121.223 -0.215 0.000 2.395 17 L HA 0.307 4.647 4.340 -0.001 0.000 0.269 17 L C 0.488 177.211 176.870 -0.244 0.000 1.133 17 L CA -0.874 53.746 54.840 -0.366 0.000 0.812 17 L CB 0.366 42.203 42.059 -0.371 0.000 1.125 17 L HN 0.338 nan 8.230 nan 0.000 0.452 18 F N 0.504 120.373 119.950 -0.135 0.000 3.048 18 F HA -0.301 4.225 4.527 -0.001 0.000 0.269 18 F C 1.586 177.362 175.800 -0.039 0.000 0.960 18 F CA 0.547 58.496 58.000 -0.086 0.000 0.909 18 F CB -1.936 37.040 39.000 -0.040 0.000 0.837 18 F HN 0.630 nan 8.300 nan 0.000 0.768 19 A N 0.230 123.023 122.820 -0.045 0.000 1.927 19 A HA 0.149 4.468 4.320 -0.001 0.000 0.220 19 A C 2.598 180.297 177.584 0.192 0.000 1.185 19 A CA 2.574 54.620 52.037 0.016 0.000 0.639 19 A CB -1.114 17.689 19.000 -0.328 0.000 0.820 19 A HN 1.973 nan 8.150 nan 0.000 0.451 20 G N -1.222 107.671 108.800 0.155 0.000 2.629 20 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.313 20 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.313 20 G C 0.844 175.941 174.900 0.328 0.000 1.217 20 G CA 0.599 45.820 45.100 0.203 0.000 0.994 20 G HN 0.814 nan 8.290 nan 0.000 0.549 21 L N 2.177 123.577 121.223 0.294 0.000 2.492 21 L HA 0.374 4.714 4.340 -0.001 0.000 0.223 21 L C 2.217 179.477 176.870 0.650 0.000 1.132 21 L CA 1.053 56.118 54.840 0.376 0.000 0.850 21 L CB -0.318 41.738 42.059 -0.005 0.000 0.966 21 L HN 1.978 nan 8.230 nan 0.000 0.454 22 G N -0.500 108.667 108.800 0.611 0.000 2.165 22 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.226 22 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.226 22 G C 0.849 175.991 174.900 0.403 0.000 1.035 22 G CA 0.080 45.523 45.100 0.571 0.000 0.744 22 G HN 0.412 nan 8.290 nan 0.000 0.501 23 G N 0.022 109.022 108.800 0.334 0.000 2.440 23 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.218 23 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.218 23 G C 1.456 176.344 174.900 -0.020 0.000 1.154 23 G CA 1.546 46.689 45.100 0.072 0.000 0.767 23 G HN 0.506 nan 8.290 nan 0.000 0.552 24 F N 0.500 120.463 119.950 0.022 0.000 2.216 24 F HA 0.047 4.574 4.527 -0.001 0.000 0.300 24 F C 2.751 178.528 175.800 -0.039 0.000 1.085 24 F CA 1.445 59.413 58.000 -0.054 0.000 1.326 24 F CB -0.078 38.882 39.000 -0.067 0.000 1.027 24 F HN 0.043 nan 8.300 nan 0.000 0.497 25 R N 0.597 121.259 120.500 0.270 0.000 2.066 25 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 25 R C 2.133 178.531 176.300 0.163 0.000 1.131 25 R CA 1.310 57.565 56.100 0.259 0.000 0.955 25 R CB -0.448 29.796 30.300 -0.093 0.000 0.851 25 R HN 0.286 nan 8.270 nan 0.000 0.432 26 L N 0.233 121.554 121.223 0.162 0.000 2.012 26 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 26 L C 2.733 179.610 176.870 0.011 0.000 1.073 26 L CA 1.438 56.358 54.840 0.134 0.000 0.748 26 L CB -0.673 41.413 42.059 0.046 0.000 0.891 26 L HN 0.362 nan 8.230 nan 0.000 0.431 27 A N 0.011 122.789 122.820 -0.071 0.000 1.858 27 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 27 A C 2.130 179.664 177.584 -0.083 0.000 1.190 27 A CA 1.673 53.647 52.037 -0.105 0.000 0.617 27 A CB -0.704 18.202 19.000 -0.157 0.000 0.827 27 A HN 0.275 nan 8.150 nan 0.000 0.443 28 L N -0.130 120.996 121.223 -0.162 0.000 2.093 28 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 28 L C 2.392 179.190 176.870 -0.120 0.000 1.085 28 L CA 1.802 56.471 54.840 -0.284 0.000 0.755 28 L CB -0.610 40.904 42.059 -0.908 0.000 0.904 28 L HN 0.462 nan 8.230 nan 0.000 0.435 29 E N -0.880 119.330 120.200 0.017 0.000 2.150 29 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 29 E C 2.238 178.891 176.600 0.088 0.000 0.985 29 E CA 1.257 57.742 56.400 0.142 0.000 0.814 29 E CB -0.136 29.693 29.700 0.215 0.000 0.752 29 E HN 0.574 nan 8.360 nan 0.000 0.466 30 S N -0.007 115.724 115.700 0.051 0.000 2.447 30 S HA -0.114 4.356 4.470 -0.001 0.000 0.233 30 S C 1.916 176.544 174.600 0.047 0.000 1.006 30 S CA 0.693 58.917 58.200 0.039 0.000 0.957 30 S CB -0.252 62.950 63.200 0.004 0.000 0.773 30 S HN 0.261 nan 8.310 nan 0.000 0.507 31 C N 0.963 120.288 119.300 0.041 0.000 2.791 31 C HA 0.642 5.102 4.460 -0.001 0.000 0.270 31 C C 2.024 177.042 174.990 0.046 0.000 1.257 31 C CA -0.160 58.890 59.018 0.053 0.000 1.699 31 C CB -1.003 26.759 27.740 0.036 0.000 1.904 31 C HN 0.881 nan 8.230 nan 0.000 0.603 32 G N 0.355 109.193 108.800 0.063 0.000 2.179 32 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.220 32 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.220 32 G C 0.194 175.159 174.900 0.107 0.000 0.990 32 G CA 0.134 45.279 45.100 0.076 0.000 0.646 32 G HN 0.819 nan 8.290 nan 0.000 0.517 33 A N -0.036 122.862 122.820 0.129 0.000 2.346 33 A HA 0.657 4.976 4.320 -0.001 0.000 0.252 33 A C 0.385 178.194 177.584 0.375 0.000 1.089 33 A CA 0.662 52.841 52.037 0.237 0.000 0.797 33 A CB 0.555 19.674 19.000 0.198 0.000 1.047 33 A HN 0.660 nan 8.150 nan 0.000 0.494 34 E N 0.396 120.820 120.200 0.373 0.000 2.165 34 E HA 0.367 4.716 4.350 -0.001 0.000 0.266 34 E C -1.164 175.363 176.600 -0.122 0.000 0.889 34 E CA -0.618 55.893 56.400 0.185 0.000 0.756 34 E CB 1.270 31.026 29.700 0.093 0.000 1.131 34 E HN 0.725 nan 8.360 nan 0.000 0.411 35 C N 5.126 124.160 119.300 -0.444 0.000 2.499 35 C HA 0.285 4.745 4.460 -0.001 0.000 0.386 35 C C 1.352 176.085 174.990 -0.428 0.000 1.293 35 C CA -0.202 58.203 59.018 -1.022 0.000 1.884 35 C CB -0.622 26.611 27.740 -0.844 0.000 2.509 35 C HN 0.678 nan 8.230 nan 0.000 0.566 36 V N 3.613 123.316 119.914 -0.352 0.000 3.477 36 V HA 0.413 4.533 4.120 -0.001 0.000 0.297 36 V C -0.287 175.798 176.094 -0.014 0.000 1.433 36 V CA -0.035 62.192 62.300 -0.123 0.000 1.052 36 V CB -0.910 30.884 31.823 -0.049 0.000 0.895 36 V HN 0.863 nan 8.190 nan 0.000 0.438 37 Y N 0.640 120.783 120.300 -0.261 0.000 2.522 37 Y HA 0.611 5.160 4.550 -0.001 0.000 0.326 37 Y C -1.034 174.717 175.900 -0.249 0.000 1.198 37 Y CA -0.209 57.760 58.100 -0.219 0.000 1.112 37 Y CB 1.505 39.835 38.460 -0.216 0.000 1.342 37 Y HN 0.258 nan 8.280 nan 0.000 0.460 38 S N 5.322 120.423 115.700 -1.000 0.000 2.540 38 S HA 0.630 5.099 4.470 -0.001 0.000 0.275 38 S C -1.968 171.969 174.600 -1.104 0.000 1.123 38 S CA -0.872 56.817 58.200 -0.851 0.000 0.907 38 S CB 2.257 65.092 63.200 -0.608 0.000 1.081 38 S HN 0.789 nan 8.310 nan 0.000 0.476 39 N N 0.933 119.162 118.700 -0.785 0.000 2.371 39 N HA 0.499 5.238 4.740 -0.001 0.000 0.291 39 N C -1.937 173.305 175.510 -0.447 0.000 1.053 39 N CA -0.071 52.623 53.050 -0.592 0.000 0.870 39 N CB 2.223 40.425 38.487 -0.474 0.000 1.503 39 N HN 0.876 nan 8.380 nan 0.000 0.485 40 E N 3.466 123.486 120.200 -0.299 0.000 2.406 40 E HA 0.195 4.545 4.350 -0.001 0.000 0.297 40 E C -0.408 176.234 176.600 0.070 0.000 0.917 40 E CA -0.651 55.675 56.400 -0.123 0.000 0.795 40 E CB 0.043 29.655 29.700 -0.148 0.000 1.285 40 E HN 0.526 nan 8.360 nan 0.000 0.400 41 W N 4.611 125.872 121.300 -0.063 0.000 3.211 41 W HA 0.383 5.042 4.660 -0.001 0.000 0.292 41 W C -0.192 176.311 176.519 -0.028 0.000 1.268 41 W CA -0.161 57.160 57.345 -0.041 0.000 1.702 41 W CB -0.289 29.166 29.460 -0.007 0.000 1.092 41 W HN 0.480 nan 8.180 nan 0.000 0.643 42 D N 2.742 123.334 120.400 0.321 0.000 2.348 42 D HA -0.024 4.616 4.640 -0.001 0.000 0.253 42 D C 1.271 177.545 176.300 -0.044 0.000 1.161 42 D CA 0.130 54.159 54.000 0.048 0.000 0.876 42 D CB 1.588 42.483 40.800 0.159 0.000 1.160 42 D HN 0.037 nan 8.370 nan 0.000 0.459 43 K N 3.490 123.763 120.400 -0.213 0.000 2.020 43 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 43 K C 1.300 177.702 176.600 -0.330 0.000 1.050 43 K CA 1.612 57.692 56.287 -0.346 0.000 0.929 43 K CB -0.126 32.004 32.500 -0.617 0.000 0.714 43 K HN 0.515 nan 8.250 nan 0.000 0.443 44 Y N 0.162 120.444 120.300 -0.030 0.000 2.293 44 Y HA -0.036 4.514 4.550 -0.001 0.000 0.291 44 Y C 2.416 178.296 175.900 -0.034 0.000 1.137 44 Y CA 0.921 58.965 58.100 -0.094 0.000 1.202 44 Y CB -0.613 37.625 38.460 -0.370 0.000 0.990 44 Y HN 0.213 nan 8.280 nan 0.000 0.537 45 A N 0.104 122.988 122.820 0.107 0.000 1.930 45 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 45 A C 2.107 179.801 177.584 0.183 0.000 1.175 45 A CA 1.574 53.693 52.037 0.137 0.000 0.627 45 A CB -0.627 18.449 19.000 0.128 0.000 0.815 45 A HN 0.524 nan 8.150 nan 0.000 0.443 46 Q N -0.381 119.486 119.800 0.113 0.000 2.124 46 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 46 Q C 1.938 178.040 176.000 0.171 0.000 0.977 46 Q CA 1.615 57.482 55.803 0.107 0.000 0.850 46 Q CB -0.208 28.545 28.738 0.025 0.000 0.901 46 Q HN 0.774 nan 8.270 nan 0.000 0.429 47 E N 0.198 120.499 120.200 0.168 0.000 2.031 47 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 47 E C 2.124 178.841 176.600 0.196 0.000 0.994 47 E CA 1.302 57.812 56.400 0.183 0.000 0.800 47 E CB -0.161 29.696 29.700 0.262 0.000 0.752 47 E HN 0.118 nan 8.360 nan 0.000 0.447 48 V N 0.364 120.456 119.914 0.296 0.000 2.515 48 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 48 V C 1.905 178.100 176.094 0.168 0.000 1.058 48 V CA 1.612 64.036 62.300 0.207 0.000 1.064 48 V CB -0.373 31.610 31.823 0.266 0.000 0.675 48 V HN 0.317 nan 8.190 nan 0.000 0.461 49 Y N 1.206 121.605 120.300 0.166 0.000 2.145 49 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 49 Y C 2.580 178.597 175.900 0.195 0.000 1.145 49 Y CA 2.499 60.757 58.100 0.264 0.000 1.148 49 Y CB -0.090 38.516 38.460 0.243 0.000 0.981 49 Y HN 0.478 nan 8.280 nan 0.000 0.507 50 E N -0.203 120.173 120.200 0.294 0.000 2.110 50 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 50 E C 2.304 178.909 176.600 0.008 0.000 0.988 50 E CA 1.339 57.837 56.400 0.164 0.000 0.804 50 E CB -0.278 29.498 29.700 0.128 0.000 0.745 50 E HN 0.560 nan 8.360 nan 0.000 0.458 51 M N 0.392 119.966 119.600 -0.043 0.000 2.202 51 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 51 M C 1.360 177.493 176.300 -0.278 0.000 1.063 51 M CA 1.426 56.643 55.300 -0.138 0.000 1.097 51 M CB 0.091 32.607 32.600 -0.141 0.000 1.382 51 M HN 0.135 nan 8.290 nan 0.000 0.413 52 N N -1.428 117.005 118.700 -0.446 0.000 2.414 52 N HA 0.051 4.791 4.740 -0.001 0.000 0.177 52 N C 0.620 175.573 175.510 -0.928 0.000 1.062 52 N CA 0.874 53.435 53.050 -0.815 0.000 0.890 52 N CB 0.439 38.145 38.487 -1.303 0.000 1.070 52 N HN 0.310 nan 8.380 nan 0.000 0.454 53 F N -0.378 119.433 119.950 -0.231 0.000 2.728 53 F HA 0.348 4.874 4.527 -0.001 0.000 0.314 53 F C 1.546 177.303 175.800 -0.072 0.000 1.094 53 F CA -0.007 57.885 58.000 -0.181 0.000 1.217 53 F CB 0.299 39.091 39.000 -0.348 0.000 1.056 53 F HN -0.057 nan 8.300 nan 0.000 0.577 54 G N 1.416 110.254 108.800 0.063 0.000 2.147 54 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 54 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 54 G C -0.024 174.938 174.900 0.103 0.000 1.005 54 G CA 0.446 45.583 45.100 0.061 0.000 0.713 54 G HN 0.502 nan 8.290 nan 0.000 0.515 55 E N -1.177 119.129 120.200 0.177 0.000 2.356 55 E HA 0.649 4.999 4.350 -0.001 0.000 0.275 55 E C -0.713 176.009 176.600 0.204 0.000 0.904 55 E CA -1.360 55.138 56.400 0.163 0.000 0.757 55 E CB 1.653 31.447 29.700 0.157 0.000 1.232 55 E HN 0.137 nan 8.360 nan 0.000 0.442 56 K N 3.158 123.617 120.400 0.097 0.000 2.253 56 K HA 0.347 4.667 4.320 -0.001 0.000 0.277 56 K C -2.403 174.167 176.600 -0.049 0.000 1.053 56 K CA -1.903 54.416 56.287 0.053 0.000 0.892 56 K CB 0.803 33.318 32.500 0.025 0.000 1.102 56 K HN 0.315 nan 8.250 nan 0.000 0.469 57 P HA -0.049 nan 4.420 nan 0.000 0.269 57 P C -0.874 176.288 177.300 -0.231 0.000 1.215 57 P CA -0.201 62.693 63.100 -0.343 0.000 0.780 57 P CB 0.597 31.976 31.700 -0.535 0.000 0.898 58 E N 0.635 120.665 120.200 -0.283 0.000 2.390 58 E HA 0.333 4.682 4.350 -0.001 0.000 0.261 58 E C 0.534 177.078 176.600 -0.093 0.000 1.076 58 E CA -0.526 55.797 56.400 -0.129 0.000 0.905 58 E CB 0.313 29.990 29.700 -0.038 0.000 0.984 58 E HN 0.528 nan 8.360 nan 0.000 0.427 59 G N 1.809 110.605 108.800 -0.007 0.000 2.535 59 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.282 59 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.282 59 G C -0.483 174.463 174.900 0.076 0.000 1.350 59 G CA -0.339 44.803 45.100 0.069 0.000 1.039 59 G HN 0.765 nan 8.290 nan 0.000 0.509 60 D N -0.889 119.641 120.400 0.216 0.000 7.447 60 D HA -0.176 4.463 4.640 -0.001 0.000 0.144 60 D C 1.417 177.702 176.300 -0.025 0.000 1.224 60 D CA 0.087 54.177 54.000 0.150 0.000 0.817 60 D CB -0.074 40.913 40.800 0.311 0.000 1.592 60 D HN 0.224 nan 8.370 nan 0.000 0.920 61 I N 3.608 124.075 120.570 -0.172 0.000 2.567 61 I HA -0.245 3.925 4.170 -0.001 0.000 0.257 61 I C 2.372 178.434 176.117 -0.092 0.000 1.184 61 I CA 2.019 63.216 61.300 -0.171 0.000 1.451 61 I CB -0.246 37.549 38.000 -0.342 0.000 1.089 61 I HN 0.609 nan 8.210 nan 0.000 0.441 62 T N -2.497 112.018 114.554 -0.066 0.000 3.035 62 T HA -0.081 4.268 4.350 -0.001 0.000 0.268 62 T C 1.491 176.193 174.700 0.003 0.000 1.109 62 T CA 0.771 62.861 62.100 -0.016 0.000 1.119 62 T CB -0.198 68.677 68.868 0.011 0.000 0.900 62 T HN 0.332 nan 8.240 nan 0.000 0.503 63 Q N 0.482 120.289 119.800 0.011 0.000 2.247 63 Q HA 0.374 4.714 4.340 -0.001 0.000 0.211 63 Q C 0.014 176.016 176.000 0.003 0.000 0.861 63 Q CA -0.020 55.795 55.803 0.020 0.000 0.949 63 Q CB 0.799 29.564 28.738 0.045 0.000 1.115 63 Q HN 0.421 nan 8.270 nan 0.000 0.507 64 V N 2.826 122.732 119.914 -0.014 0.000 2.432 64 V HA 0.144 4.264 4.120 -0.001 0.000 0.275 64 V C 0.486 176.552 176.094 -0.045 0.000 1.043 64 V CA -0.785 61.500 62.300 -0.025 0.000 0.925 64 V CB 1.317 33.125 31.823 -0.025 0.000 0.985 64 V HN 0.214 nan 8.190 nan 0.000 0.466 65 N N 4.742 123.414 118.700 -0.047 0.000 2.431 65 N HA 0.005 4.745 4.740 -0.001 0.000 0.265 65 N C 1.428 176.889 175.510 -0.082 0.000 1.184 65 N CA -0.191 52.827 53.050 -0.054 0.000 0.943 65 N CB 1.126 39.587 38.487 -0.044 0.000 1.080 65 N HN 0.831 nan 8.380 nan 0.000 0.477 66 E N 4.561 124.712 120.200 -0.081 0.000 2.219 66 E HA -0.235 4.115 4.350 -0.001 0.000 0.198 66 E C 0.417 176.958 176.600 -0.098 0.000 0.998 66 E CA 1.371 57.712 56.400 -0.099 0.000 0.818 66 E CB -0.132 29.523 29.700 -0.076 0.000 0.741 66 E HN 0.610 nan 8.360 nan 0.000 0.477 67 K N 0.634 120.988 120.400 -0.077 0.000 2.283 67 K HA -0.049 4.270 4.320 -0.001 0.000 0.202 67 K C 2.193 178.742 176.600 -0.085 0.000 1.048 67 K CA 1.573 57.820 56.287 -0.068 0.000 0.948 67 K CB -0.165 32.305 32.500 -0.050 0.000 0.742 67 K HN 0.377 nan 8.250 nan 0.000 0.458 68 T N -1.181 113.309 114.554 -0.107 0.000 3.081 68 T HA 0.125 4.475 4.350 -0.001 0.000 0.255 68 T C 0.794 175.368 174.700 -0.210 0.000 1.113 68 T CA -0.106 61.920 62.100 -0.123 0.000 1.082 68 T CB -0.219 68.589 68.868 -0.100 0.000 0.939 68 T HN -0.040 nan 8.240 nan 0.000 0.506 69 I N 3.103 123.503 120.570 -0.284 0.000 2.496 69 I HA 0.257 4.427 4.170 -0.001 0.000 0.285 69 I C -2.186 173.785 176.117 -0.243 0.000 1.080 69 I CA -2.603 58.411 61.300 -0.475 0.000 1.404 69 I CB 0.807 38.508 38.000 -0.498 0.000 1.403 69 I HN 0.014 nan 8.210 nan 0.000 0.539 70 P HA -0.037 nan 4.420 nan 0.000 0.267 70 P C -0.894 176.449 177.300 0.072 0.000 1.201 70 P CA -0.064 63.003 63.100 -0.055 0.000 0.775 70 P CB 0.362 32.042 31.700 -0.032 0.000 0.854 71 D N 1.564 121.991 120.400 0.046 0.000 2.399 71 D HA 0.114 4.754 4.640 -0.001 0.000 0.241 71 D C 0.339 176.706 176.300 0.110 0.000 1.133 71 D CA 0.865 54.882 54.000 0.028 0.000 0.890 71 D CB 0.173 40.963 40.800 -0.017 0.000 1.201 71 D HN 0.608 nan 8.370 nan 0.000 0.432 72 H N -2.580 116.493 119.070 0.005 0.000 3.017 72 H HA 0.347 4.903 4.556 -0.001 0.000 0.346 72 H C -0.590 174.777 175.328 0.065 0.000 1.286 72 H CA -0.784 55.286 56.048 0.037 0.000 1.120 72 H CB 1.175 30.960 29.762 0.039 0.000 1.860 72 H HN 0.032 nan 8.280 nan 0.000 0.542 73 D N 0.334 120.825 120.400 0.151 0.000 2.324 73 D HA 0.171 4.811 4.640 -0.001 0.000 0.212 73 D C 0.196 176.602 176.300 0.177 0.000 0.984 73 D CA 0.922 54.988 54.000 0.109 0.000 0.885 73 D CB 1.271 42.144 40.800 0.121 0.000 0.996 73 D HN 0.357 nan 8.370 nan 0.000 0.505 74 I N 1.524 122.282 120.570 0.312 0.000 2.499 74 I HA 0.262 4.431 4.170 -0.001 0.000 0.288 74 I C -0.875 175.471 176.117 0.382 0.000 1.048 74 I CA -0.757 60.720 61.300 0.294 0.000 1.062 74 I CB 3.116 41.254 38.000 0.231 0.000 1.238 74 I HN -0.204 nan 8.210 nan 0.000 0.426 75 L N 6.189 127.579 121.223 0.278 0.000 2.282 75 L HA 0.583 4.923 4.340 -0.001 0.000 0.288 75 L C -0.929 175.966 176.870 0.042 0.000 1.033 75 L CA -0.108 54.819 54.840 0.144 0.000 0.807 75 L CB 0.889 43.040 42.059 0.153 0.000 1.209 75 L HN 0.695 nan 8.230 nan 0.000 0.423 76 C N 4.646 123.905 119.300 -0.067 0.000 2.355 76 C HA 0.909 5.368 4.460 -0.001 0.000 0.332 76 C C 0.192 174.885 174.990 -0.496 0.000 1.255 76 C CA -0.518 58.255 59.018 -0.409 0.000 1.792 76 C CB 0.704 28.153 27.740 -0.485 0.000 2.300 76 C HN 0.907 nan 8.230 nan 0.000 0.515 77 A N 1.898 124.325 122.820 -0.654 0.000 2.550 77 A HA 0.643 4.962 4.320 -0.001 0.000 0.282 77 A C -0.298 177.219 177.584 -0.113 0.000 1.071 77 A CA -0.093 51.822 52.037 -0.203 0.000 0.838 77 A CB 0.268 19.352 19.000 0.140 0.000 1.361 77 A HN 1.179 nan 8.150 nan 0.000 0.408 78 G N 2.662 111.436 108.800 -0.043 0.000 2.741 78 G HA2 0.542 4.501 3.960 -0.001 0.000 0.336 78 G HA3 0.542 4.501 3.960 -0.001 0.000 0.336 78 G C -0.037 174.837 174.900 -0.043 0.000 1.022 78 G CA -0.429 44.700 45.100 0.049 0.000 1.193 78 G HN 0.936 nan 8.290 nan 0.000 0.455 79 F N 1.922 121.666 119.950 -0.343 0.000 2.403 79 F HA 0.659 5.186 4.527 -0.001 0.000 0.320 79 F C -2.228 173.327 175.800 -0.408 0.000 1.176 79 F CA -3.827 53.752 58.000 -0.701 0.000 1.206 79 F CB -0.639 37.858 39.000 -0.839 0.000 1.235 79 F HN 0.091 nan 8.300 nan 0.000 0.565 80 P HA -0.041 nan 4.420 nan 0.000 0.263 80 P C 0.260 177.550 177.300 -0.017 0.000 1.168 80 P CA 0.276 63.334 63.100 -0.070 0.000 0.759 80 P CB 0.263 31.963 31.700 0.000 0.000 0.782 81 C N 0.965 120.269 119.300 0.007 0.000 3.559 81 C HA 0.207 4.666 4.460 -0.001 0.000 0.314 81 C C 1.868 176.890 174.990 0.054 0.000 1.419 81 C CA 0.009 59.071 59.018 0.074 0.000 1.775 81 C CB -1.051 26.665 27.740 -0.039 0.000 2.430 81 C HN 0.425 nan 8.230 nan 0.000 0.686 82 Q N 2.848 122.652 119.800 0.006 0.000 2.133 82 Q HA -0.080 4.259 4.340 -0.001 0.000 0.208 82 Q C 2.353 178.252 176.000 -0.169 0.000 0.991 82 Q CA 2.606 58.374 55.803 -0.058 0.000 0.867 82 Q CB -0.411 28.275 28.738 -0.086 0.000 0.911 82 Q HN 0.831 nan 8.270 nan 0.000 0.417 83 A N -1.154 121.467 122.820 -0.330 0.000 2.206 83 A HA 0.025 4.345 4.320 -0.001 0.000 0.211 83 A C 0.986 177.960 177.584 -1.017 0.000 1.158 83 A CA 0.658 52.295 52.037 -0.666 0.000 0.761 83 A CB -0.193 18.295 19.000 -0.853 0.000 0.801 83 A HN 0.402 nan 8.150 nan 0.000 0.473 84 F N -1.667 118.143 119.950 -0.233 0.000 2.831 84 F HA 0.266 4.792 4.527 -0.000 0.000 0.334 84 F C 1.226 176.927 175.800 -0.165 0.000 1.071 84 F CA -0.016 57.768 58.000 -0.361 0.000 1.172 84 F CB 0.041 38.913 39.000 -0.212 0.000 1.054 84 F HN 0.043 nan 8.300 nan 0.000 0.572 85 S N 1.704 117.425 115.700 0.034 0.000 2.568 85 S HA 0.068 4.537 4.470 -0.001 0.000 0.282 85 S C 1.435 176.052 174.600 0.028 0.000 1.338 85 S CA -0.391 57.831 58.200 0.037 0.000 1.045 85 S CB 0.498 63.713 63.200 0.025 0.000 0.873 85 S HN 0.410 nan 8.310 nan 0.000 0.516 86 I N 4.036 124.630 120.570 0.040 0.000 2.756 86 I HA -0.070 4.100 4.170 -0.001 0.000 0.262 86 I C 2.060 178.193 176.117 0.027 0.000 1.225 86 I CA 1.150 62.473 61.300 0.038 0.000 1.472 86 I CB -0.211 37.811 38.000 0.038 0.000 1.094 86 I HN 0.700 nan 8.210 nan 0.000 0.454 87 S N -0.116 115.599 115.700 0.025 0.000 2.527 87 S HA 0.159 4.628 4.470 -0.001 0.000 0.222 87 S C 1.025 175.631 174.600 0.010 0.000 0.985 87 S CA 0.454 58.668 58.200 0.023 0.000 0.921 87 S CB -0.249 62.972 63.200 0.035 0.000 0.772 87 S HN 0.597 nan 8.310 nan 0.000 0.529 88 G N 0.361 109.158 108.800 -0.005 0.000 2.736 88 G HA2 0.368 4.327 3.960 -0.001 0.000 0.229 88 G HA3 0.368 4.327 3.960 -0.001 0.000 0.229 88 G C 0.181 175.063 174.900 -0.030 0.000 1.380 88 G CA -0.475 44.608 45.100 -0.029 0.000 1.040 88 G HN 0.281 nan 8.290 nan 0.000 0.568 89 K N -0.338 120.032 120.400 -0.051 0.000 2.400 89 K HA 0.069 4.389 4.320 -0.001 0.000 0.194 89 K C 0.383 176.965 176.600 -0.029 0.000 1.033 89 K CA 0.232 56.496 56.287 -0.038 0.000 1.021 89 K CB 0.220 32.692 32.500 -0.046 0.000 0.808 89 K HN 0.505 nan 8.250 nan 0.000 0.505 90 Q N -0.031 119.734 119.800 -0.059 0.000 2.475 90 Q HA -0.236 4.103 4.340 -0.001 0.000 0.280 90 Q C 0.136 176.151 176.000 0.025 0.000 1.234 90 Q CA 0.527 56.321 55.803 -0.015 0.000 0.873 90 Q CB -1.176 27.647 28.738 0.142 0.000 1.256 90 Q HN 0.286 nan 8.270 nan 0.000 0.475 91 K N -0.205 120.131 120.400 -0.108 0.000 2.439 91 K HA 0.003 4.323 4.320 -0.001 0.000 0.197 91 K C 1.466 178.004 176.600 -0.104 0.000 1.041 91 K CA 0.633 56.880 56.287 -0.067 0.000 0.970 91 K CB 0.009 32.465 32.500 -0.073 0.000 0.773 91 K HN 0.552 nan 8.250 nan 0.000 0.479 92 G N 1.839 110.388 108.800 -0.418 0.000 2.651 92 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.315 92 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.315 92 G C 0.590 175.294 174.900 -0.326 0.000 1.258 92 G CA 0.580 45.276 45.100 -0.673 0.000 1.002 92 G HN 0.204 nan 8.290 nan 0.000 0.551 93 F N 1.815 121.892 119.950 0.212 0.000 2.408 93 F HA 0.116 4.643 4.527 -0.001 0.000 0.300 93 F C 2.719 178.624 175.800 0.174 0.000 1.090 93 F CA 1.749 59.927 58.000 0.296 0.000 1.427 93 F CB -0.204 39.041 39.000 0.409 0.000 1.070 93 F HN 0.482 nan 8.300 nan 0.000 0.549 94 E N -0.528 119.818 120.200 0.243 0.000 2.435 94 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 94 E C 0.526 177.178 176.600 0.087 0.000 1.029 94 E CA 0.050 56.539 56.400 0.149 0.000 0.865 94 E CB -0.012 29.749 29.700 0.101 0.000 0.833 94 E HN 0.234 nan 8.360 nan 0.000 0.510 95 D N 0.256 120.679 120.400 0.039 0.000 2.302 95 D HA -0.004 4.636 4.640 -0.001 0.000 0.248 95 D C 1.057 177.390 176.300 0.055 0.000 1.094 95 D CA 0.030 54.026 54.000 -0.007 0.000 0.897 95 D CB 1.449 42.173 40.800 -0.128 0.000 1.200 95 D HN -0.056 nan 8.370 nan 0.000 0.429 96 S N 3.341 119.075 115.700 0.057 0.000 2.500 96 S HA -0.119 4.351 4.470 -0.001 0.000 0.239 96 S C 1.256 175.922 174.600 0.110 0.000 0.989 96 S CA 0.677 58.932 58.200 0.093 0.000 0.951 96 S CB 0.002 63.256 63.200 0.090 0.000 0.759 96 S HN 0.537 nan 8.310 nan 0.000 0.523 97 R N 0.120 120.665 120.500 0.075 0.000 2.472 97 R HA 0.305 4.644 4.340 -0.001 0.000 0.279 97 R C 1.528 177.879 176.300 0.085 0.000 0.953 97 R CA 0.368 56.518 56.100 0.083 0.000 1.088 97 R CB 0.382 30.720 30.300 0.063 0.000 1.197 97 R HN 0.437 nan 8.270 nan 0.000 0.536 98 G N 0.390 109.248 108.800 0.096 0.000 3.277 98 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.243 98 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.243 98 G C 0.889 176.099 174.900 0.516 0.000 1.107 98 G CA 0.103 45.312 45.100 0.181 0.000 0.771 98 G HN 0.268 nan 8.290 nan 0.000 0.544 99 T N -1.560 113.235 114.554 0.401 0.000 3.174 99 T HA 0.267 4.616 4.350 -0.001 0.000 0.269 99 T C 1.759 176.601 174.700 0.236 0.000 1.017 99 T CA -0.327 62.059 62.100 0.476 0.000 0.899 99 T CB 0.079 69.256 68.868 0.514 0.000 1.077 99 T HN -0.064 nan 8.240 nan 0.000 0.552 100 L N 0.278 121.581 121.223 0.134 0.000 2.201 100 L HA 0.140 4.479 4.340 -0.001 0.000 0.212 100 L C 2.011 178.773 176.870 -0.180 0.000 1.105 100 L CA 1.263 56.109 54.840 0.009 0.000 0.775 100 L CB -1.509 40.478 42.059 -0.120 0.000 0.913 100 L HN 0.402 nan 8.230 nan 0.000 0.440 101 F N 0.740 120.373 119.950 -0.528 0.000 2.161 101 F HA -0.252 4.274 4.527 -0.001 0.000 0.300 101 F C 2.142 177.597 175.800 -0.575 0.000 1.089 101 F CA 1.316 58.812 58.000 -0.840 0.000 1.282 101 F CB -0.435 37.988 39.000 -0.961 0.000 1.010 101 F HN -0.022 nan 8.300 nan 0.000 0.485 102 F N 0.675 120.431 119.950 -0.323 0.000 2.365 102 F HA -0.121 4.405 4.527 -0.001 0.000 0.300 102 F C 2.352 177.960 175.800 -0.321 0.000 1.090 102 F CA 1.055 58.824 58.000 -0.386 0.000 1.408 102 F CB -1.042 37.856 39.000 -0.170 0.000 1.060 102 F HN 0.065 nan 8.300 nan 0.000 0.534 103 D N 0.264 120.596 120.400 -0.113 0.000 2.183 103 D HA -0.087 4.553 4.640 -0.001 0.000 0.203 103 D C 2.457 178.659 176.300 -0.164 0.000 0.969 103 D CA 1.054 55.008 54.000 -0.077 0.000 0.842 103 D CB -0.051 40.752 40.800 0.006 0.000 0.957 103 D HN 0.285 nan 8.370 nan 0.000 0.484 104 I N 1.594 121.995 120.570 -0.281 0.000 2.179 104 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 104 I C 2.672 178.566 176.117 -0.372 0.000 1.088 104 I CA 0.825 61.941 61.300 -0.306 0.000 1.357 104 I CB -0.213 37.550 38.000 -0.395 0.000 1.051 104 I HN -0.097 nan 8.210 nan 0.000 0.409 105 A N 0.876 123.348 122.820 -0.580 0.000 1.933 105 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 105 A C 2.423 179.879 177.584 -0.213 0.000 1.175 105 A CA 1.912 53.693 52.037 -0.427 0.000 0.628 105 A CB -0.692 18.032 19.000 -0.459 0.000 0.814 105 A HN 0.403 nan 8.150 nan 0.000 0.444 106 R N -0.213 120.183 120.500 -0.173 0.000 2.081 106 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 106 R C 1.831 178.078 176.300 -0.088 0.000 1.131 106 R CA 1.882 57.921 56.100 -0.102 0.000 0.960 106 R CB -0.391 29.861 30.300 -0.080 0.000 0.856 106 R HN 0.534 nan 8.270 nan 0.000 0.436 107 I N 0.189 120.698 120.570 -0.102 0.000 2.286 107 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 107 I C 2.181 178.276 176.117 -0.037 0.000 1.104 107 I CA 0.661 61.920 61.300 -0.069 0.000 1.397 107 I CB -0.041 37.913 38.000 -0.076 0.000 1.072 107 I HN 0.034 nan 8.210 nan 0.000 0.417 108 V N 0.901 120.772 119.914 -0.072 0.000 2.343 108 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 108 V C 2.629 178.722 176.094 -0.001 0.000 1.051 108 V CA 1.931 64.197 62.300 -0.058 0.000 1.036 108 V CB -0.779 30.927 31.823 -0.195 0.000 0.654 108 V HN 0.408 nan 8.190 nan 0.000 0.451 109 R N -0.024 120.463 120.500 -0.021 0.000 2.103 109 R HA -0.261 4.079 4.340 -0.001 0.000 0.242 109 R C 2.305 178.610 176.300 0.009 0.000 1.142 109 R CA 2.251 58.357 56.100 0.010 0.000 0.960 109 R CB -0.131 30.159 30.300 -0.016 0.000 0.858 109 R HN 0.576 nan 8.270 nan 0.000 0.439 110 E N 0.103 120.296 120.200 -0.012 0.000 2.060 110 E HA -0.082 4.268 4.350 -0.001 0.000 0.189 110 E C 1.297 177.885 176.600 -0.018 0.000 0.974 110 E CA 1.265 57.654 56.400 -0.018 0.000 0.808 110 E CB 0.264 29.946 29.700 -0.031 0.000 0.768 110 E HN 0.074 nan 8.360 nan 0.000 0.453 111 K N 0.660 121.050 120.400 -0.016 0.000 2.361 111 K HA 0.081 4.401 4.320 -0.001 0.000 0.196 111 K C -0.001 176.550 176.600 -0.082 0.000 1.039 111 K CA 0.142 56.396 56.287 -0.055 0.000 1.001 111 K CB 0.261 32.748 32.500 -0.022 0.000 0.795 111 K HN -0.037 nan 8.250 nan 0.000 0.495 112 K N 1.679 122.085 120.400 0.010 0.000 3.777 112 K HA -0.148 4.172 4.320 -0.001 0.000 0.276 112 K C -2.392 174.237 176.600 0.050 0.000 0.877 112 K CA 0.407 56.753 56.287 0.098 0.000 0.724 112 K CB -1.680 30.850 32.500 0.050 0.000 1.589 112 K HN 0.319 nan 8.250 nan 0.000 0.444 113 P HA 0.062 nan 4.420 nan 0.000 0.274 113 P C 0.756 178.143 177.300 0.146 0.000 1.246 113 P CA -0.298 62.779 63.100 -0.038 0.000 0.795 113 P CB 0.759 32.415 31.700 -0.074 0.000 1.006 114 K N -0.386 120.073 120.400 0.098 0.000 2.057 114 K HA 0.035 4.355 4.320 -0.001 0.000 0.206 114 K C 0.450 177.168 176.600 0.197 0.000 1.050 114 K CA 1.144 57.507 56.287 0.127 0.000 0.935 114 K CB -0.116 32.451 32.500 0.112 0.000 0.715 114 K HN 0.272 nan 8.250 nan 0.000 0.439 115 V N 1.127 121.125 119.914 0.140 0.000 2.789 115 V HA 0.282 4.401 4.120 -0.001 0.000 0.311 115 V C -0.729 175.384 176.094 0.030 0.000 1.073 115 V CA -1.000 61.291 62.300 -0.014 0.000 0.921 115 V CB 2.253 33.959 31.823 -0.196 0.000 1.009 115 V HN -0.226 nan 8.190 nan 0.000 0.426 116 V N 4.618 124.503 119.914 -0.048 0.000 2.407 116 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 116 V C -1.062 175.067 176.094 0.057 0.000 1.018 116 V CA -0.421 61.872 62.300 -0.011 0.000 0.842 116 V CB 1.608 33.352 31.823 -0.130 0.000 0.996 116 V HN 0.696 nan 8.190 nan 0.000 0.426 117 F N 7.040 126.946 119.950 -0.074 0.000 2.382 117 F HA 0.747 5.274 4.527 -0.001 0.000 0.361 117 F C -0.474 175.343 175.800 0.028 0.000 1.109 117 F CA -1.601 56.391 58.000 -0.013 0.000 1.031 117 F CB 1.320 40.338 39.000 0.030 0.000 1.234 117 F HN 0.395 nan 8.300 nan 0.000 0.445 118 M N 4.340 124.149 119.600 0.349 0.000 2.724 118 M HA 0.472 4.951 4.480 -0.001 0.000 0.310 118 M C -0.752 175.669 176.300 0.202 0.000 1.217 118 M CA -0.765 54.645 55.300 0.184 0.000 0.894 118 M CB 2.611 35.386 32.600 0.292 0.000 1.719 118 M HN 0.467 nan 8.290 nan 0.000 0.479 119 E N 1.912 122.133 120.200 0.036 0.000 2.331 119 E HA 0.491 4.841 4.350 -0.001 0.000 0.275 119 E C -2.167 174.117 176.600 -0.527 0.000 0.895 119 E CA -0.353 55.944 56.400 -0.171 0.000 0.753 119 E CB 2.456 32.175 29.700 0.033 0.000 1.216 119 E HN 0.802 nan 8.360 nan 0.000 0.434 120 N N 1.227 119.540 118.700 -0.646 0.000 3.106 120 N HA 0.254 4.993 4.740 -0.001 0.000 0.253 120 N C -0.824 174.411 175.510 -0.458 0.000 1.506 120 N CA -0.100 52.495 53.050 -0.760 0.000 0.876 120 N CB 1.756 39.409 38.487 -1.391 0.000 1.452 120 N HN 0.325 nan 8.380 nan 0.000 0.542 121 V N 0.328 120.065 119.914 -0.296 0.000 3.051 121 V HA 0.250 4.369 4.120 -0.001 0.000 0.306 121 V C 1.824 177.879 176.094 -0.065 0.000 1.083 121 V CA -0.101 62.117 62.300 -0.137 0.000 1.104 121 V CB 0.878 32.672 31.823 -0.050 0.000 1.027 121 V HN 0.867 nan 8.190 nan 0.000 0.483 122 K N 2.127 122.502 120.400 -0.042 0.000 2.074 122 K HA -0.279 4.041 4.320 -0.001 0.000 0.209 122 K C 1.895 178.522 176.600 0.045 0.000 1.048 122 K CA 2.314 58.599 56.287 -0.004 0.000 0.926 122 K CB -0.298 32.202 32.500 0.001 0.000 0.713 122 K HN 0.935 nan 8.250 nan 0.000 0.444 123 N N -0.164 118.571 118.700 0.059 0.000 2.443 123 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 123 N C 1.673 177.252 175.510 0.116 0.000 1.037 123 N CA 0.576 53.676 53.050 0.084 0.000 0.896 123 N CB -0.079 38.460 38.487 0.086 0.000 0.959 123 N HN 0.227 nan 8.380 nan 0.000 0.442 124 F N 1.703 121.618 119.950 -0.058 0.000 2.216 124 F HA -0.098 4.429 4.527 -0.001 0.000 0.300 124 F C 2.298 178.054 175.800 -0.074 0.000 1.085 124 F CA 1.307 59.222 58.000 -0.141 0.000 1.326 124 F CB -0.236 38.571 39.000 -0.322 0.000 1.027 124 F HN 0.045 nan 8.300 nan 0.000 0.497 125 A N -0.748 122.149 122.820 0.127 0.000 2.015 125 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 125 A C 2.133 179.724 177.584 0.012 0.000 1.163 125 A CA 1.837 53.922 52.037 0.079 0.000 0.646 125 A CB -0.947 18.103 19.000 0.083 0.000 0.806 125 A HN 0.460 nan 8.150 nan 0.000 0.448 126 S N -2.041 113.667 115.700 0.012 0.000 2.540 126 S HA 0.156 4.625 4.470 -0.001 0.000 0.222 126 S C 0.504 175.097 174.600 -0.012 0.000 1.008 126 S CA -0.067 58.133 58.200 0.001 0.000 0.939 126 S CB -0.615 62.593 63.200 0.014 0.000 0.865 126 S HN 0.600 nan 8.310 nan 0.000 0.499 127 H N 3.171 122.173 119.070 -0.113 0.000 3.064 127 H HA 0.201 4.757 4.556 -0.001 0.000 0.329 127 H C 0.278 175.539 175.328 -0.111 0.000 1.020 127 H CA 1.769 57.751 56.048 -0.110 0.000 1.402 127 H CB -0.072 29.603 29.762 -0.144 0.000 1.379 127 H HN 0.284 nan 8.280 nan 0.000 0.594 128 D N 3.449 123.432 120.400 -0.695 0.000 2.737 128 D HA -0.280 4.360 4.640 -0.001 0.000 0.238 128 D C -0.620 175.558 176.300 -0.204 0.000 1.157 128 D CA 1.541 55.259 54.000 -0.471 0.000 0.694 128 D CB -1.759 38.749 40.800 -0.487 0.000 1.021 128 D HN 0.978 nan 8.370 nan 0.000 0.420 129 N N -0.776 117.837 118.700 -0.145 0.000 2.721 129 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 129 N C 1.123 176.599 175.510 -0.057 0.000 1.072 129 N CA 1.341 54.345 53.050 -0.077 0.000 0.710 129 N CB -1.177 37.275 38.487 -0.058 0.000 0.993 129 N HN 0.898 nan 8.380 nan 0.000 0.547 130 G N -1.376 107.384 108.800 -0.067 0.000 2.184 130 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.264 130 G HA3 -0.425 3.535 3.960 -0.001 0.000 0.264 130 G C 0.765 175.637 174.900 -0.047 0.000 0.975 130 G CA 0.791 45.862 45.100 -0.047 0.000 0.642 130 G HN 0.621 nan 8.290 nan 0.000 0.536 131 N N 0.133 118.804 118.700 -0.050 0.000 2.244 131 N HA -0.013 4.726 4.740 -0.001 0.000 0.183 131 N C 2.489 178.015 175.510 0.026 0.000 1.016 131 N CA 2.001 55.048 53.050 -0.004 0.000 0.866 131 N CB -0.163 38.331 38.487 0.013 0.000 0.980 131 N HN 0.615 nan 8.380 nan 0.000 0.430 132 T N -0.063 114.461 114.554 -0.050 0.000 2.777 132 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 132 T C 1.814 176.378 174.700 -0.226 0.000 1.040 132 T CA 0.594 62.617 62.100 -0.128 0.000 1.141 132 T CB -0.442 68.112 68.868 -0.523 0.000 0.868 132 T HN 0.054 nan 8.240 nan 0.000 0.444 133 L N 1.540 122.609 121.223 -0.257 0.000 2.093 133 L HA 0.095 4.434 4.340 -0.001 0.000 0.208 133 L C 2.513 179.340 176.870 -0.071 0.000 1.085 133 L CA 1.779 56.564 54.840 -0.091 0.000 0.755 133 L CB -0.912 41.163 42.059 0.027 0.000 0.904 133 L HN 0.139 nan 8.230 nan 0.000 0.435 134 E N -0.725 119.445 120.200 -0.049 0.000 2.085 134 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 134 E C 2.127 178.683 176.600 -0.074 0.000 0.994 134 E CA 1.651 58.020 56.400 -0.051 0.000 0.801 134 E CB -0.387 29.307 29.700 -0.010 0.000 0.743 134 E HN 0.340 nan 8.360 nan 0.000 0.453 135 V N -0.414 119.495 119.914 -0.008 0.000 2.343 135 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 135 V C 2.359 178.421 176.094 -0.052 0.000 1.051 135 V CA 1.599 63.921 62.300 0.036 0.000 1.036 135 V CB -0.383 31.549 31.823 0.182 0.000 0.654 135 V HN 0.182 nan 8.190 nan 0.000 0.451 136 V N -0.071 119.709 119.914 -0.222 0.000 2.295 136 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 136 V C 2.405 178.169 176.094 -0.550 0.000 1.049 136 V CA 2.409 64.391 62.300 -0.529 0.000 1.024 136 V CB -0.673 30.779 31.823 -0.617 0.000 0.648 136 V HN 0.574 nan 8.190 nan 0.000 0.447 137 K N 0.306 120.224 120.400 -0.804 0.000 2.009 137 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 137 K C 2.040 178.398 176.600 -0.402 0.000 1.049 137 K CA 2.023 57.658 56.287 -1.087 0.000 0.929 137 K CB -0.220 31.849 32.500 -0.718 0.000 0.714 137 K HN 0.423 nan 8.250 nan 0.000 0.440 138 N N 0.170 118.750 118.700 -0.199 0.000 2.166 138 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 138 N C 1.681 177.187 175.510 -0.006 0.000 1.019 138 N CA 1.678 54.690 53.050 -0.063 0.000 0.856 138 N CB -0.642 37.830 38.487 -0.025 0.000 0.993 138 N HN 0.266 nan 8.380 nan 0.000 0.426 139 T N 1.647 116.219 114.554 0.030 0.000 2.708 139 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 139 T C 1.916 176.680 174.700 0.106 0.000 1.037 139 T CA 0.952 63.127 62.100 0.125 0.000 1.146 139 T CB -0.048 69.022 68.868 0.336 0.000 0.865 139 T HN 0.104 nan 8.240 nan 0.000 0.435 140 M N 1.648 121.299 119.600 0.085 0.000 2.117 140 M HA -0.021 4.458 4.480 -0.001 0.000 0.262 140 M C 1.970 178.379 176.300 0.182 0.000 1.065 140 M CA 1.245 56.614 55.300 0.114 0.000 1.114 140 M CB -1.610 31.078 32.600 0.147 0.000 1.361 140 M HN 0.350 nan 8.290 nan 0.000 0.408 141 N N 0.117 118.884 118.700 0.112 0.000 2.069 141 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 141 N C 1.600 177.180 175.510 0.116 0.000 1.031 141 N CA 1.265 54.388 53.050 0.122 0.000 0.852 141 N CB -0.118 38.408 38.487 0.066 0.000 1.018 141 N HN 0.475 nan 8.380 nan 0.000 0.423 142 E N 0.772 121.025 120.200 0.088 0.000 2.118 142 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 142 E C 1.450 178.112 176.600 0.103 0.000 0.992 142 E CA 0.721 57.166 56.400 0.075 0.000 0.804 142 E CB -0.032 29.701 29.700 0.054 0.000 0.741 142 E HN 0.380 nan 8.360 nan 0.000 0.458 143 L N 0.480 121.797 121.223 0.157 0.000 2.610 143 L HA -0.024 4.316 4.340 -0.001 0.000 0.232 143 L C 0.127 177.186 176.870 0.315 0.000 1.149 143 L CA 0.104 55.082 54.840 0.230 0.000 0.872 143 L CB -0.082 42.115 42.059 0.229 0.000 0.992 143 L HN 0.138 nan 8.230 nan 0.000 0.447 144 D N -1.381 119.145 120.400 0.210 0.000 2.914 144 D HA -0.229 4.411 4.640 -0.001 0.000 0.226 144 D C -0.809 175.485 176.300 -0.010 0.000 1.112 144 D CA 0.636 54.683 54.000 0.078 0.000 0.778 144 D CB -1.135 39.656 40.800 -0.015 0.000 1.095 144 D HN 0.201 nan 8.370 nan 0.000 0.436 145 Y N -0.190 120.162 120.300 0.086 0.000 2.524 145 Y HA 0.555 5.104 4.550 -0.000 0.000 0.344 145 Y C 0.990 176.977 175.900 0.144 0.000 1.012 145 Y CA -0.449 57.723 58.100 0.120 0.000 1.068 145 Y CB 1.682 40.218 38.460 0.125 0.000 1.249 145 Y HN 0.035 nan 8.280 nan 0.000 0.468 146 S N 1.115 117.007 115.700 0.319 0.000 2.632 146 S HA 0.597 5.067 4.470 -0.001 0.000 0.267 146 S C -1.096 173.671 174.600 0.278 0.000 1.276 146 S CA -0.469 57.871 58.200 0.234 0.000 0.998 146 S CB 0.990 64.334 63.200 0.240 0.000 0.953 146 S HN 0.483 nan 8.310 nan 0.000 0.547 147 F N 1.547 121.451 119.950 -0.076 0.000 2.579 147 F HA 0.402 4.929 4.527 -0.001 0.000 0.325 147 F C -0.788 174.927 175.800 -0.143 0.000 1.162 147 F CA -0.548 57.434 58.000 -0.030 0.000 0.946 147 F CB 1.284 40.309 39.000 0.042 0.000 1.211 147 F HN 0.703 nan 8.300 nan 0.000 0.447 148 H N 5.053 123.956 119.070 -0.278 0.000 2.539 148 H HA 0.777 5.333 4.556 -0.001 0.000 0.332 148 H C -0.914 174.345 175.328 -0.114 0.000 1.031 148 H CA -0.727 55.310 56.048 -0.018 0.000 1.206 148 H CB 1.677 31.551 29.762 0.187 0.000 1.446 148 H HN 0.722 nan 8.280 nan 0.000 0.496 149 A N 3.514 126.363 122.820 0.048 0.000 2.393 149 A HA 0.630 4.949 4.320 -0.001 0.000 0.306 149 A C -0.645 176.889 177.584 -0.083 0.000 1.050 149 A CA -0.734 51.299 52.037 -0.007 0.000 0.724 149 A CB 2.104 21.016 19.000 -0.147 0.000 1.248 149 A HN 0.677 nan 8.150 nan 0.000 0.424 150 K N 1.602 121.815 120.400 -0.312 0.000 2.562 150 K HA 0.536 4.856 4.320 -0.001 0.000 0.267 150 K C -1.835 174.621 176.600 -0.240 0.000 0.938 150 K CA -0.552 55.441 56.287 -0.491 0.000 0.840 150 K CB 2.181 33.943 32.500 -1.229 0.000 1.390 150 K HN 0.479 nan 8.250 nan 0.000 0.428 151 V N 5.162 125.004 119.914 -0.120 0.000 2.406 151 V HA 0.365 4.485 4.120 -0.001 0.000 0.272 151 V C -0.189 175.931 176.094 0.044 0.000 1.043 151 V CA -0.458 61.834 62.300 -0.014 0.000 0.915 151 V CB 0.746 32.564 31.823 -0.008 0.000 0.988 151 V HN 0.537 nan 8.190 nan 0.000 0.466 152 L N 4.389 125.727 121.223 0.192 0.000 2.346 152 L HA 0.601 4.941 4.340 -0.001 0.000 0.274 152 L C -0.212 176.809 176.870 0.251 0.000 1.007 152 L CA -0.661 54.319 54.840 0.233 0.000 0.818 152 L CB 2.024 44.182 42.059 0.165 0.000 1.284 152 L HN 0.498 nan 8.230 nan 0.000 0.424 153 N N 0.993 119.830 118.700 0.229 0.000 2.425 153 N HA 0.326 5.065 4.740 -0.001 0.000 0.268 153 N C 0.539 176.172 175.510 0.205 0.000 0.991 153 N CA -0.082 53.061 53.050 0.155 0.000 0.931 153 N CB 2.188 40.716 38.487 0.068 0.000 1.130 153 N HN 0.765 nan 8.380 nan 0.000 0.493 154 A N 3.553 126.473 122.820 0.167 0.000 2.032 154 A HA -0.198 4.122 4.320 -0.001 0.000 0.221 154 A C 1.922 179.548 177.584 0.069 0.000 1.165 154 A CA 1.535 53.670 52.037 0.164 0.000 0.645 154 A CB -0.632 18.429 19.000 0.102 0.000 0.807 154 A HN 0.764 nan 8.150 nan 0.000 0.453 155 L N -2.461 118.757 121.223 -0.008 0.000 2.353 155 L HA -0.039 4.301 4.340 -0.001 0.000 0.220 155 L C 0.897 177.622 176.870 -0.242 0.000 1.133 155 L CA 2.127 56.907 54.840 -0.100 0.000 0.798 155 L CB -0.628 41.389 42.059 -0.070 0.000 0.922 155 L HN 0.119 nan 8.230 nan 0.000 0.445 156 D N -1.112 119.088 120.400 -0.334 0.000 2.340 156 D HA 0.007 4.646 4.640 -0.001 0.000 0.220 156 D C 0.225 175.602 176.300 -1.539 0.000 1.039 156 D CA 0.742 54.266 54.000 -0.793 0.000 0.866 156 D CB 0.153 40.477 40.800 -0.794 0.000 0.913 156 D HN 0.552 nan 8.370 nan 0.000 0.523 157 Y N -0.578 119.367 120.300 -0.591 0.000 2.672 157 Y HA 0.358 4.908 4.550 -0.001 0.000 0.272 157 Y C 1.484 177.309 175.900 -0.124 0.000 1.055 157 Y CA -0.491 57.210 58.100 -0.666 0.000 1.151 157 Y CB 1.031 39.429 38.460 -0.102 0.000 1.190 157 Y HN -0.061 nan 8.280 nan 0.000 0.574 158 G N 0.578 109.294 108.800 -0.139 0.000 2.162 158 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.260 158 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.260 158 G C -0.237 174.691 174.900 0.046 0.000 0.976 158 G CA -0.019 45.186 45.100 0.174 0.000 0.655 158 G HN 0.227 nan 8.290 nan 0.000 0.533 159 I N 1.521 122.089 120.570 -0.004 0.000 2.436 159 I HA 0.322 4.492 4.170 -0.001 0.000 0.289 159 I C -2.131 173.940 176.117 -0.076 0.000 1.010 159 I CA -2.819 58.466 61.300 -0.024 0.000 1.098 159 I CB 1.845 39.860 38.000 0.024 0.000 1.266 159 I HN -0.146 nan 8.210 nan 0.000 0.434 160 P HA 0.133 nan 4.420 nan 0.000 0.237 160 P C -0.557 176.712 177.300 -0.051 0.000 1.788 160 P CA 0.101 63.133 63.100 -0.113 0.000 1.061 160 P CB 0.295 31.910 31.700 -0.141 0.000 1.967 161 Q N 2.326 122.107 119.800 -0.032 0.000 2.313 161 Q HA 0.183 4.523 4.340 -0.001 0.000 0.260 161 Q C -0.287 175.711 176.000 -0.003 0.000 0.972 161 Q CA -0.697 55.098 55.803 -0.013 0.000 0.886 161 Q CB 1.906 30.644 28.738 -0.000 0.000 1.373 161 Q HN 0.162 nan 8.270 nan 0.000 0.416 162 K N 2.773 123.167 120.400 -0.010 0.000 3.216 162 K HA 0.210 4.530 4.320 -0.001 0.000 0.277 162 K C -0.075 176.532 176.600 0.011 0.000 1.246 162 K CA -0.278 56.008 56.287 -0.002 0.000 1.227 162 K CB 0.187 32.678 32.500 -0.014 0.000 1.487 162 K HN 0.229 nan 8.250 nan 0.000 0.341 163 R N 2.249 122.766 120.500 0.029 0.000 2.220 163 R HA 0.068 4.408 4.340 -0.001 0.000 0.340 163 R C -0.943 175.391 176.300 0.057 0.000 1.076 163 R CA -0.158 55.965 56.100 0.040 0.000 0.920 163 R CB 0.484 30.816 30.300 0.053 0.000 1.062 163 R HN 0.450 nan 8.270 nan 0.000 0.469 164 E N 4.133 124.354 120.200 0.035 0.000 2.146 164 E HA 0.277 4.626 4.350 -0.001 0.000 0.282 164 E C -0.460 176.131 176.600 -0.015 0.000 0.989 164 E CA -0.627 55.795 56.400 0.036 0.000 0.799 164 E CB 1.248 30.963 29.700 0.024 0.000 1.088 164 E HN 0.257 nan 8.360 nan 0.000 0.397 165 R N 2.126 122.600 120.500 -0.044 0.000 2.771 165 R HA 0.480 4.820 4.340 -0.001 0.000 0.274 165 R C -0.693 175.382 176.300 -0.375 0.000 0.987 165 R CA -0.890 55.046 56.100 -0.272 0.000 0.908 165 R CB 1.810 31.824 30.300 -0.477 0.000 1.213 165 R HN 0.582 nan 8.270 nan 0.000 0.468 166 I N 1.720 122.045 120.570 -0.408 0.000 2.353 166 I HA 0.356 4.526 4.170 -0.001 0.000 0.293 166 I C -1.102 174.768 176.117 -0.412 0.000 0.992 166 I CA -0.687 60.456 61.300 -0.261 0.000 1.268 166 I CB 0.602 38.552 38.000 -0.083 0.000 1.387 166 I HN 0.429 nan 8.210 nan 0.000 0.478 167 Y N 7.107 127.460 120.300 0.088 0.000 2.364 167 Y HA 0.524 5.074 4.550 -0.001 0.000 0.340 167 Y C -0.327 175.745 175.900 0.287 0.000 0.975 167 Y CA -0.750 57.509 58.100 0.264 0.000 1.089 167 Y CB 1.852 40.575 38.460 0.438 0.000 1.192 167 Y HN 0.394 nan 8.280 nan 0.000 0.454 168 M N 5.421 125.242 119.600 0.367 0.000 2.134 168 M HA 0.484 4.964 4.480 -0.001 0.000 0.310 168 M C -1.483 174.895 176.300 0.130 0.000 0.966 168 M CA -0.474 54.902 55.300 0.127 0.000 0.922 168 M CB 1.468 34.128 32.600 0.099 0.000 1.537 168 M HN 0.351 nan 8.290 nan 0.000 0.424 169 I N 2.956 123.474 120.570 -0.087 0.000 2.362 169 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 169 I C -0.684 175.236 176.117 -0.327 0.000 0.994 169 I CA -0.695 60.366 61.300 -0.399 0.000 1.158 169 I CB 1.217 38.591 38.000 -1.044 0.000 1.315 169 I HN 0.724 nan 8.210 nan 0.000 0.451 170 C N 6.608 125.724 119.300 -0.308 0.000 2.369 170 C HA 0.624 5.084 4.460 -0.001 0.000 0.322 170 C C -0.210 174.714 174.990 -0.109 0.000 1.258 170 C CA -0.760 58.238 59.018 -0.033 0.000 1.487 170 C CB 0.425 28.255 27.740 0.150 0.000 2.165 170 C HN 0.488 nan 8.230 nan 0.000 0.483 171 F N 1.528 121.630 119.950 0.253 0.000 2.443 171 F HA 0.523 5.049 4.527 -0.000 0.000 0.335 171 F C 0.873 176.707 175.800 0.057 0.000 1.104 171 F CA -0.620 57.477 58.000 0.161 0.000 1.013 171 F CB 0.889 39.932 39.000 0.073 0.000 1.136 171 F HN 0.485 nan 8.300 nan 0.000 0.470 172 R N 2.453 122.945 120.500 -0.013 0.000 2.522 172 R HA 0.013 4.353 4.340 -0.001 0.000 0.284 172 R C 1.141 177.341 176.300 -0.166 0.000 1.032 172 R CA -0.063 55.722 56.100 -0.525 0.000 1.049 172 R CB 0.326 30.349 30.300 -0.462 0.000 0.956 172 R HN 0.664 nan 8.270 nan 0.000 0.422 173 N N 2.975 121.572 118.700 -0.172 0.000 2.137 173 N HA -0.225 4.514 4.740 -0.001 0.000 0.190 173 N C 0.833 176.319 175.510 -0.041 0.000 1.017 173 N CA 1.760 54.781 53.050 -0.048 0.000 0.859 173 N CB -0.160 38.306 38.487 -0.034 0.000 1.002 173 N HN 0.697 nan 8.380 nan 0.000 0.428 174 D N 0.563 120.920 120.400 -0.071 0.000 2.351 174 D HA -0.145 4.495 4.640 -0.001 0.000 0.216 174 D C 1.662 177.940 176.300 -0.037 0.000 0.968 174 D CA 0.443 54.414 54.000 -0.050 0.000 0.899 174 D CB -0.369 40.396 40.800 -0.058 0.000 0.907 174 D HN 0.330 nan 8.370 nan 0.000 0.514 175 L N -0.406 120.800 121.223 -0.029 0.000 2.492 175 L HA -0.023 4.317 4.340 -0.001 0.000 0.223 175 L C 0.527 177.377 176.870 -0.034 0.000 1.132 175 L CA -0.023 54.804 54.840 -0.021 0.000 0.850 175 L CB -0.799 41.270 42.059 0.016 0.000 0.966 175 L HN -0.041 nan 8.230 nan 0.000 0.454 176 N N 1.289 119.977 118.700 -0.020 0.000 2.705 176 N HA -0.215 4.525 4.740 -0.001 0.000 0.255 176 N C -0.495 174.991 175.510 -0.040 0.000 1.008 176 N CA 0.257 53.299 53.050 -0.014 0.000 0.742 176 N CB -0.746 37.734 38.487 -0.013 0.000 0.906 176 N HN 0.066 nan 8.380 nan 0.000 0.541 177 I N 1.460 121.974 120.570 -0.093 0.000 2.363 177 I HA 0.032 4.202 4.170 -0.001 0.000 0.292 177 I C 1.311 177.361 176.117 -0.111 0.000 1.075 177 I CA 0.470 61.630 61.300 -0.232 0.000 1.333 177 I CB 0.961 38.522 38.000 -0.733 0.000 1.415 177 I HN 0.424 nan 8.210 nan 0.000 0.502 178 Q N 3.962 123.729 119.800 -0.055 0.000 2.217 178 Q HA 0.082 4.421 4.340 -0.001 0.000 0.217 178 Q C 0.389 176.378 176.000 -0.019 0.000 0.844 178 Q CA 0.030 55.839 55.803 0.010 0.000 0.957 178 Q CB 0.386 29.144 28.738 0.033 0.000 1.127 178 Q HN 0.699 nan 8.270 nan 0.000 0.503 179 N N -0.311 118.336 118.700 -0.089 0.000 2.351 179 N HA 0.036 4.775 4.740 -0.001 0.000 0.254 179 N C -0.728 174.679 175.510 -0.171 0.000 1.241 179 N CA -0.465 52.506 53.050 -0.132 0.000 0.883 179 N CB -0.142 38.227 38.487 -0.196 0.000 1.202 179 N HN -0.006 nan 8.380 nan 0.000 0.512 180 F N 2.984 122.738 119.950 -0.326 0.000 2.443 180 F HA 0.308 4.834 4.527 -0.001 0.000 0.353 180 F C 0.157 175.769 175.800 -0.314 0.000 1.101 180 F CA -0.411 57.365 58.000 -0.373 0.000 1.226 180 F CB 0.811 39.514 39.000 -0.495 0.000 1.140 180 F HN 0.276 nan 8.300 nan 0.000 0.557 181 Q N 4.908 123.885 119.800 -1.373 0.000 2.345 181 Q HA 0.426 4.766 4.340 -0.001 0.000 0.275 181 Q C -1.814 173.481 176.000 -1.175 0.000 1.063 181 Q CA -0.891 54.346 55.803 -0.943 0.000 0.819 181 Q CB 1.683 30.174 28.738 -0.411 0.000 1.356 181 Q HN 0.533 nan 8.270 nan 0.000 0.418 182 F N 3.006 122.612 119.950 -0.574 0.000 2.471 182 F HA 0.291 4.818 4.527 -0.000 0.000 0.353 182 F C -1.632 174.051 175.800 -0.195 0.000 1.113 182 F CA -1.605 56.210 58.000 -0.309 0.000 1.262 182 F CB 0.494 39.448 39.000 -0.077 0.000 1.146 182 F HN 0.445 nan 8.300 nan 0.000 0.578 183 P HA -0.046 nan 4.420 nan 0.000 0.266 183 P C -0.869 176.565 177.300 0.224 0.000 1.195 183 P CA -0.165 62.981 63.100 0.076 0.000 0.768 183 P CB 0.544 32.274 31.700 0.050 0.000 0.838 184 K N 3.493 123.971 120.400 0.129 0.000 2.249 184 K HA 0.344 4.664 4.320 -0.001 0.000 0.280 184 K C -2.150 174.445 176.600 -0.008 0.000 1.033 184 K CA -1.793 54.539 56.287 0.075 0.000 0.946 184 K CB -0.371 32.138 32.500 0.014 0.000 1.005 184 K HN 0.344 nan 8.250 nan 0.000 0.469 185 P HA 0.100 nan 4.420 nan 0.000 0.269 185 P C -0.769 176.324 177.300 -0.346 0.000 1.215 185 P CA -0.035 62.695 63.100 -0.617 0.000 0.780 185 P CB 0.297 31.721 31.700 -0.459 0.000 0.898 186 F N -1.968 117.740 119.950 -0.403 0.000 2.629 186 F HA 0.539 5.066 4.527 -0.001 0.000 0.316 186 F C -0.055 175.619 175.800 -0.209 0.000 1.081 186 F CA -1.831 56.018 58.000 -0.252 0.000 0.954 186 F CB 0.848 39.710 39.000 -0.229 0.000 1.337 186 F HN 0.208 nan 8.300 nan 0.000 0.474 187 E N 1.495 121.776 120.200 0.134 0.000 2.465 187 E HA 0.159 4.509 4.350 -0.001 0.000 0.260 187 E C -1.132 175.521 176.600 0.088 0.000 0.980 187 E CA -0.504 55.932 56.400 0.060 0.000 0.927 187 E CB 0.830 30.570 29.700 0.067 0.000 0.934 187 E HN 0.706 nan 8.360 nan 0.000 0.459 188 L N 5.128 126.334 121.223 -0.029 0.000 2.319 188 L HA 0.166 4.506 4.340 -0.001 0.000 0.280 188 L C -0.056 176.744 176.870 -0.116 0.000 1.099 188 L CA 0.115 54.884 54.840 -0.119 0.000 0.828 188 L CB 0.685 42.601 42.059 -0.238 0.000 1.150 188 L HN 0.630 nan 8.230 nan 0.000 0.442 189 N N 0.767 119.384 118.700 -0.138 0.000 2.197 189 N HA 0.161 4.901 4.740 -0.001 0.000 0.228 189 N C -0.673 174.742 175.510 -0.159 0.000 1.212 189 N CA -0.395 52.634 53.050 -0.035 0.000 0.883 189 N CB 0.562 39.079 38.487 0.050 0.000 1.107 189 N HN 0.456 nan 8.380 nan 0.000 0.519 190 T N 0.491 114.725 114.554 -0.533 0.000 2.848 190 T HA 0.575 4.924 4.350 -0.001 0.000 0.285 190 T C -1.186 172.996 174.700 -0.863 0.000 0.995 190 T CA -0.370 61.483 62.100 -0.412 0.000 0.970 190 T CB 1.081 69.832 68.868 -0.195 0.000 0.976 190 T HN 0.001 nan 8.240 nan 0.000 0.441 191 F N 0.265 120.214 119.950 -0.003 0.000 2.654 191 F HA 0.472 4.999 4.527 -0.001 0.000 0.334 191 F C 1.519 177.299 175.800 -0.033 0.000 1.078 191 F CA -1.210 56.783 58.000 -0.011 0.000 0.986 191 F CB 0.463 39.462 39.000 -0.002 0.000 1.362 191 F HN 0.266 nan 8.300 nan 0.000 0.498 192 V N 0.870 120.860 119.914 0.125 0.000 2.324 192 V HA -0.349 3.770 4.120 -0.001 0.000 0.250 192 V C 2.168 178.254 176.094 -0.013 0.000 1.060 192 V CA 2.582 64.871 62.300 -0.019 0.000 1.042 192 V CB -0.955 30.806 31.823 -0.103 0.000 0.650 192 V HN 0.810 nan 8.190 nan 0.000 0.450 193 K N 0.532 120.964 120.400 0.053 0.000 2.281 193 K HA -0.174 4.146 4.320 -0.001 0.000 0.203 193 K C 1.352 177.971 176.600 0.031 0.000 1.046 193 K CA 1.983 58.290 56.287 0.033 0.000 0.938 193 K CB -0.583 31.946 32.500 0.048 0.000 0.737 193 K HN 0.423 nan 8.250 nan 0.000 0.458 194 D N 0.406 120.839 120.400 0.056 0.000 2.347 194 D HA 0.008 4.648 4.640 -0.001 0.000 0.215 194 D C 1.272 177.572 176.300 -0.000 0.000 0.976 194 D CA 0.799 54.822 54.000 0.038 0.000 0.884 194 D CB 0.219 41.054 40.800 0.059 0.000 0.915 194 D HN 0.302 nan 8.370 nan 0.000 0.526 195 L N 0.189 121.398 121.223 -0.023 0.000 2.693 195 L HA 0.215 4.555 4.340 -0.001 0.000 0.235 195 L C 0.759 177.595 176.870 -0.056 0.000 1.127 195 L CA -0.087 54.727 54.840 -0.044 0.000 0.914 195 L CB 0.376 42.398 42.059 -0.062 0.000 1.193 195 L HN -0.176 nan 8.230 nan 0.000 0.502 196 L N 1.007 122.197 121.223 -0.054 0.000 2.467 196 L HA 0.149 4.489 4.340 -0.001 0.000 0.270 196 L C 0.203 177.042 176.870 -0.052 0.000 1.205 196 L CA -0.106 54.699 54.840 -0.058 0.000 0.828 196 L CB 0.583 42.614 42.059 -0.048 0.000 1.101 196 L HN 0.049 nan 8.230 nan 0.000 0.479 197 L N 2.189 123.372 121.223 -0.066 0.000 2.454 197 L HA 0.359 4.698 4.340 -0.001 0.000 0.256 197 L C -1.962 174.878 176.870 -0.052 0.000 1.136 197 L CA -1.774 53.018 54.840 -0.081 0.000 0.804 197 L CB 0.478 42.443 42.059 -0.156 0.000 1.181 197 L HN 0.367 nan 8.230 nan 0.000 0.469 198 P HA 0.032 nan 4.420 nan 0.000 0.269 198 P C -0.349 176.944 177.300 -0.012 0.000 1.215 198 P CA -0.195 62.892 63.100 -0.022 0.000 0.780 198 P CB 0.515 32.204 31.700 -0.019 0.000 0.898 199 D N 0.203 120.605 120.400 0.003 0.000 2.158 199 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 199 D C 1.810 178.129 176.300 0.032 0.000 0.995 199 D CA 1.818 55.828 54.000 0.017 0.000 0.846 199 D CB -0.492 40.320 40.800 0.019 0.000 0.941 199 D HN 0.384 nan 8.370 nan 0.000 0.456 200 S N 0.025 115.740 115.700 0.027 0.000 2.419 200 S HA -0.155 4.315 4.470 -0.001 0.000 0.233 200 S C 1.573 176.210 174.600 0.061 0.000 1.016 200 S CA 0.845 59.069 58.200 0.039 0.000 0.974 200 S CB -0.296 62.917 63.200 0.023 0.000 0.786 200 S HN 0.332 nan 8.310 nan 0.000 0.492 201 E N 0.615 120.843 120.200 0.045 0.000 2.479 201 E HA 0.112 4.461 4.350 -0.001 0.000 0.193 201 E C 0.985 177.699 176.600 0.190 0.000 1.049 201 E CA 0.541 56.981 56.400 0.066 0.000 0.870 201 E CB 0.638 30.311 29.700 -0.047 0.000 0.944 201 E HN 0.661 nan 8.360 nan 0.000 0.492 202 V N -2.958 117.041 119.914 0.141 0.000 3.166 202 V HA 0.200 4.320 4.120 -0.001 0.000 0.332 202 V C 1.060 177.160 176.094 0.010 0.000 1.434 202 V CA -0.291 62.050 62.300 0.069 0.000 1.121 202 V CB 0.179 32.014 31.823 0.019 0.000 1.062 202 V HN -0.011 nan 8.190 nan 0.000 0.489 203 E N 1.701 121.991 120.200 0.151 0.000 2.160 203 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 203 E C 1.920 178.595 176.600 0.124 0.000 0.991 203 E CA 1.829 58.302 56.400 0.121 0.000 0.810 203 E CB -0.341 29.437 29.700 0.131 0.000 0.742 203 E HN 0.972 nan 8.360 nan 0.000 0.466 204 H N 0.340 119.460 119.070 0.084 0.000 2.545 204 H HA -0.008 4.547 4.556 -0.001 0.000 0.282 204 H C 1.668 177.054 175.328 0.096 0.000 1.020 204 H CA 0.676 56.773 56.048 0.081 0.000 1.243 204 H CB -0.277 29.533 29.762 0.081 0.000 1.377 204 H HN 0.209 nan 8.280 nan 0.000 0.581 205 L N 1.042 122.095 121.223 -0.283 0.000 2.592 205 L HA 0.155 4.494 4.340 -0.001 0.000 0.227 205 L C 0.370 177.253 176.870 0.021 0.000 1.127 205 L CA -0.249 54.511 54.840 -0.133 0.000 0.884 205 L CB 0.489 42.450 42.059 -0.162 0.000 1.065 205 L HN -0.054 nan 8.230 nan 0.000 0.457 206 V N 1.667 121.600 119.914 0.032 0.000 2.479 206 V HA 0.033 4.152 4.120 -0.001 0.000 0.281 206 V C 0.277 176.422 176.094 0.084 0.000 1.031 206 V CA 0.200 62.545 62.300 0.075 0.000 1.038 206 V CB 1.127 32.987 31.823 0.062 0.000 0.981 206 V HN -0.028 nan 8.190 nan 0.000 0.478 207 I N 3.670 124.318 120.570 0.130 0.000 2.389 207 I HA 0.364 4.534 4.170 -0.001 0.000 0.288 207 I C -0.197 175.978 176.117 0.097 0.000 0.999 207 I CA -0.819 60.535 61.300 0.091 0.000 1.129 207 I CB 1.499 39.537 38.000 0.063 0.000 1.288 207 I HN 0.859 nan 8.210 nan 0.000 0.444 208 D N 4.810 125.240 120.400 0.050 0.000 2.462 208 D HA 0.332 4.971 4.640 -0.001 0.000 0.249 208 D C 0.055 176.369 176.300 0.023 0.000 1.117 208 D CA -0.384 53.644 54.000 0.046 0.000 0.900 208 D CB 0.554 41.375 40.800 0.036 0.000 1.039 208 D HN 0.441 nan 8.370 nan 0.000 0.516 209 R N 2.645 123.161 120.500 0.026 0.000 2.312 209 R HA 0.311 4.651 4.340 -0.001 0.000 0.311 209 R C 1.146 177.452 176.300 0.009 0.000 1.004 209 R CA -0.604 55.498 56.100 0.002 0.000 0.902 209 R CB 1.473 31.762 30.300 -0.018 0.000 1.073 209 R HN 0.260 nan 8.270 nan 0.000 0.457 210 K N 1.352 121.752 120.400 0.000 0.000 2.504 210 K HA -0.083 4.237 4.320 -0.001 0.000 0.195 210 K C 0.336 176.936 176.600 -0.000 0.000 1.036 210 K CA 0.852 57.140 56.287 0.001 0.000 0.984 210 K CB 0.207 32.706 32.500 -0.001 0.000 0.788 210 K HN 0.584 nan 8.250 nan 0.000 0.488 211 D N 0.673 121.072 120.400 -0.002 0.000 2.427 211 D HA -0.018 4.621 4.640 -0.001 0.000 0.224 211 D C 0.212 176.514 176.300 0.004 0.000 1.157 211 D CA -0.411 53.587 54.000 -0.003 0.000 0.828 211 D CB -0.227 40.568 40.800 -0.010 0.000 0.974 211 D HN -0.029 nan 8.370 nan 0.000 0.498 212 L N 1.057 122.288 121.223 0.012 0.000 2.410 212 L HA 0.257 4.597 4.340 -0.001 0.000 0.273 212 L C -0.857 176.015 176.870 0.003 0.000 1.144 212 L CA -0.156 54.696 54.840 0.020 0.000 0.863 212 L CB 1.266 43.345 42.059 0.033 0.000 1.140 212 L HN -0.109 nan 8.230 nan 0.000 0.463 213 V N 7.059 126.969 119.914 -0.007 0.000 2.357 213 V HA 0.320 4.440 4.120 -0.001 0.000 0.281 213 V C 0.035 176.109 176.094 -0.034 0.000 1.015 213 V CA -0.687 61.602 62.300 -0.018 0.000 0.827 213 V CB 1.217 33.029 31.823 -0.019 0.000 1.018 213 V HN 0.717 nan 8.190 nan 0.000 0.432 214 M N 3.915 123.495 119.600 -0.033 0.000 2.227 214 M HA 0.177 4.657 4.480 -0.001 0.000 0.349 214 M C 1.367 177.640 176.300 -0.045 0.000 1.443 214 M CA 0.259 55.531 55.300 -0.047 0.000 1.110 214 M CB 0.635 33.212 32.600 -0.037 0.000 1.773 214 M HN 0.808 nan 8.290 nan 0.000 0.463 215 T N -0.306 114.212 114.554 -0.059 0.000 3.040 215 T HA 0.206 4.556 4.350 -0.001 0.000 0.252 215 T C 0.621 175.294 174.700 -0.045 0.000 1.064 215 T CA 0.153 62.222 62.100 -0.051 0.000 1.110 215 T CB 0.452 69.285 68.868 -0.059 0.000 0.921 215 T HN 0.579 nan 8.240 nan 0.000 0.480 216 N N 0.910 119.579 118.700 -0.052 0.000 2.284 216 N HA 0.294 5.033 4.740 -0.001 0.000 0.289 216 N C -1.415 174.073 175.510 -0.037 0.000 1.179 216 N CA -0.547 52.479 53.050 -0.041 0.000 0.774 216 N CB 2.298 40.759 38.487 -0.042 0.000 1.548 216 N HN 0.056 nan 8.380 nan 0.000 0.473 217 Q N 0.472 120.256 119.800 -0.028 0.000 2.352 217 Q HA 0.065 4.404 4.340 -0.001 0.000 0.260 217 Q C 0.101 176.087 176.000 -0.023 0.000 0.976 217 Q CA -0.397 55.392 55.803 -0.024 0.000 0.881 217 Q CB 0.928 29.655 28.738 -0.019 0.000 1.235 217 Q HN 0.597 nan 8.270 nan 0.000 0.419 218 E N 1.330 121.517 120.200 -0.021 0.000 2.436 218 E HA 0.129 4.478 4.350 -0.001 0.000 0.262 218 E C -0.223 176.367 176.600 -0.018 0.000 1.063 218 E CA 0.030 56.420 56.400 -0.017 0.000 0.944 218 E CB 0.258 29.950 29.700 -0.013 0.000 0.950 218 E HN 0.568 nan 8.360 nan 0.000 0.444 219 I N 0.384 120.943 120.570 -0.018 0.000 2.525 219 I HA 0.433 4.602 4.170 -0.001 0.000 0.301 219 I C 0.419 176.512 176.117 -0.039 0.000 0.992 219 I CA -0.694 60.589 61.300 -0.029 0.000 1.162 219 I CB 1.958 39.938 38.000 -0.032 0.000 1.332 219 I HN 0.361 nan 8.210 nan 0.000 0.458 220 E N 1.975 122.148 120.200 -0.045 0.000 2.415 220 E HA 0.075 4.424 4.350 -0.001 0.000 0.197 220 E C -0.004 176.548 176.600 -0.080 0.000 1.007 220 E CA 0.414 56.783 56.400 -0.052 0.000 0.890 220 E CB 0.309 29.986 29.700 -0.039 0.000 0.891 220 E HN 0.614 nan 8.360 nan 0.000 0.496 221 Q N 1.287 121.031 119.800 -0.093 0.000 2.257 221 Q HA 0.150 4.490 4.340 -0.001 0.000 0.255 221 Q C -0.681 175.190 176.000 -0.216 0.000 0.920 221 Q CA -0.257 55.467 55.803 -0.132 0.000 0.927 221 Q CB 1.228 29.908 28.738 -0.096 0.000 1.229 221 Q HN 0.048 nan 8.270 nan 0.000 0.433 222 T N -0.033 114.297 114.554 -0.373 0.000 2.930 222 T HA 0.428 4.778 4.350 -0.001 0.000 0.306 222 T C 0.124 174.487 174.700 -0.561 0.000 1.045 222 T CA -0.570 61.082 62.100 -0.747 0.000 1.134 222 T CB 1.031 68.950 68.868 -1.581 0.000 0.961 222 T HN 0.490 nan 8.240 nan 0.000 0.545 223 T N 2.444 116.763 114.554 -0.392 0.000 2.956 223 T HA 0.502 4.852 4.350 -0.001 0.000 0.312 223 T C -2.761 172.094 174.700 0.259 0.000 1.151 223 T CA -1.844 60.239 62.100 -0.028 0.000 1.024 223 T CB 2.006 70.865 68.868 -0.015 0.000 1.140 223 T HN 0.514 nan 8.240 nan 0.000 0.473 224 P HA 0.245 nan 4.420 nan 0.000 0.220 224 P C -0.774 176.595 177.300 0.115 0.000 1.778 224 P CA -0.144 63.097 63.100 0.234 0.000 0.912 224 P CB -0.835 30.947 31.700 0.136 0.000 1.861 225 K N -1.517 118.956 120.400 0.121 0.000 2.548 225 K HA 0.504 4.824 4.320 -0.001 0.000 0.282 225 K C -0.737 175.916 176.600 0.087 0.000 1.006 225 K CA -0.815 55.517 56.287 0.076 0.000 0.892 225 K CB 0.560 33.095 32.500 0.058 0.000 1.499 225 K HN -0.127 nan 8.250 nan 0.000 0.433 226 T N -0.867 113.727 114.554 0.065 0.000 2.869 226 T HA 0.398 4.748 4.350 -0.001 0.000 0.295 226 T C -0.099 174.699 174.700 0.163 0.000 0.987 226 T CA -0.643 61.507 62.100 0.084 0.000 1.109 226 T CB 0.840 69.689 68.868 -0.032 0.000 0.932 226 T HN 0.313 nan 8.240 nan 0.000 0.518 227 V N 4.061 124.114 119.914 0.232 0.000 2.349 227 V HA 0.416 4.536 4.120 -0.001 0.000 0.284 227 V C 0.503 176.703 176.094 0.176 0.000 1.014 227 V CA -0.966 61.434 62.300 0.166 0.000 0.826 227 V CB 1.019 32.900 31.823 0.097 0.000 1.009 227 V HN 0.924 nan 8.190 nan 0.000 0.431 228 R N 3.654 124.196 120.500 0.070 0.000 2.438 228 R HA 0.436 4.775 4.340 -0.001 0.000 0.287 228 R C 0.198 176.384 176.300 -0.190 0.000 1.077 228 R CA -0.193 55.757 56.100 -0.250 0.000 1.034 228 R CB 0.802 30.924 30.300 -0.297 0.000 0.993 228 R HN 0.746 nan 8.270 nan 0.000 0.459 229 L N 2.736 123.805 121.223 -0.258 0.000 2.672 229 L HA 0.387 4.726 4.340 -0.001 0.000 0.236 229 L C 0.911 177.685 176.870 -0.160 0.000 1.092 229 L CA 0.201 54.946 54.840 -0.158 0.000 0.887 229 L CB 0.969 42.955 42.059 -0.122 0.000 1.168 229 L HN 0.887 nan 8.230 nan 0.000 0.502 230 G N 0.614 109.278 108.800 -0.227 0.000 2.342 230 G HA2 0.485 4.445 3.960 -0.001 0.000 0.297 230 G HA3 0.485 4.445 3.960 -0.001 0.000 0.297 230 G C -1.856 172.937 174.900 -0.179 0.000 1.313 230 G CA -0.340 44.662 45.100 -0.164 0.000 0.830 230 G HN -0.007 nan 8.290 nan 0.000 0.506 231 I N -2.586 117.929 120.570 -0.093 0.000 3.195 231 I HA 0.898 5.068 4.170 -0.001 0.000 0.313 231 I C -0.656 175.470 176.117 0.015 0.000 1.237 231 I CA -1.510 59.762 61.300 -0.046 0.000 0.963 231 I CB 2.034 40.007 38.000 -0.046 0.000 1.278 231 I HN 0.942 nan 8.210 nan 0.000 0.460 232 V N -0.302 119.643 119.914 0.051 0.000 2.962 232 V HA 0.988 5.107 4.120 -0.001 0.000 0.313 232 V C 0.614 176.714 176.094 0.010 0.000 1.099 232 V CA 0.219 62.543 62.300 0.040 0.000 0.971 232 V CB 0.437 32.296 31.823 0.060 0.000 1.028 232 V HN 1.796 nan 8.190 nan 0.000 0.430 233 G N 2.674 111.470 108.800 -0.007 0.000 2.611 233 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.301 233 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.301 233 G C 0.449 175.345 174.900 -0.008 0.000 1.233 233 G CA 0.789 45.881 45.100 -0.013 0.000 0.993 233 G HN 1.063 nan 8.290 nan 0.000 0.553 234 K N 1.748 122.144 120.400 -0.006 0.000 2.404 234 K HA 0.406 4.726 4.320 -0.001 0.000 0.194 234 K C 1.536 178.135 176.600 -0.002 0.000 1.023 234 K CA 0.749 57.033 56.287 -0.005 0.000 1.094 234 K CB 0.303 32.801 32.500 -0.004 0.000 0.841 234 K HN 1.924 nan 8.250 nan 0.000 0.523 235 G N 1.535 110.336 108.800 0.002 0.000 2.160 235 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.244 235 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.244 235 G C 0.396 175.304 174.900 0.014 0.000 1.022 235 G CA -0.082 45.019 45.100 0.002 0.000 0.741 235 G HN 0.482 nan 8.290 nan 0.000 0.508 236 G N -1.157 107.655 108.800 0.021 0.000 2.508 236 G HA2 0.522 4.482 3.960 -0.001 0.000 0.278 236 G HA3 0.522 4.482 3.960 -0.001 0.000 0.278 236 G C 0.304 175.232 174.900 0.047 0.000 1.389 236 G CA -0.371 44.745 45.100 0.028 0.000 1.050 236 G HN 0.559 nan 8.290 nan 0.000 0.522 237 Q N -0.612 119.218 119.800 0.050 0.000 2.300 237 Q HA 0.359 4.699 4.340 -0.001 0.000 0.280 237 Q C 1.178 177.223 176.000 0.075 0.000 1.033 237 Q CA 1.077 56.920 55.803 0.067 0.000 0.903 237 Q CB 0.764 29.536 28.738 0.056 0.000 1.195 237 Q HN 1.106 nan 8.270 nan 0.000 0.386 238 G N 2.664 111.533 108.800 0.114 0.000 2.179 238 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 238 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 238 G C 0.182 175.212 174.900 0.217 0.000 0.977 238 G CA 0.368 45.557 45.100 0.150 0.000 0.641 238 G HN 0.725 nan 8.290 nan 0.000 0.533 239 E N -0.467 119.840 120.200 0.179 0.000 2.789 239 E HA 0.243 4.592 4.350 -0.001 0.000 0.208 239 E C 0.572 177.257 176.600 0.142 0.000 0.988 239 E CA -0.365 56.145 56.400 0.183 0.000 1.092 239 E CB 0.695 30.432 29.700 0.063 0.000 1.066 239 E HN 0.468 nan 8.360 nan 0.000 0.465 240 R N 0.941 121.498 120.500 0.094 0.000 2.562 240 R HA 0.559 4.899 4.340 -0.001 0.000 0.298 240 R C -0.539 175.504 176.300 -0.428 0.000 0.961 240 R CA -0.504 55.491 56.100 -0.175 0.000 0.881 240 R CB 2.051 32.262 30.300 -0.148 0.000 1.159 240 R HN -0.020 nan 8.270 nan 0.000 0.450 241 I N 3.140 123.334 120.570 -0.626 0.000 2.404 241 I HA 0.379 4.549 4.170 -0.001 0.000 0.293 241 I C -0.849 174.786 176.117 -0.803 0.000 0.992 241 I CA -0.767 60.128 61.300 -0.676 0.000 1.149 241 I CB 1.012 38.744 38.000 -0.448 0.000 1.315 241 I HN 0.451 nan 8.210 nan 0.000 0.446 242 Y N 2.836 122.843 120.300 -0.490 0.000 2.598 242 Y HA 0.415 4.964 4.550 -0.001 0.000 0.340 242 Y C 0.532 176.375 175.900 -0.094 0.000 1.038 242 Y CA -0.865 57.063 58.100 -0.286 0.000 1.100 242 Y CB 1.753 40.032 38.460 -0.302 0.000 1.281 242 Y HN 0.429 nan 8.280 nan 0.000 0.488 243 S N -0.129 115.679 115.700 0.180 0.000 2.565 243 S HA 0.116 4.585 4.470 -0.001 0.000 0.274 243 S C 1.017 175.767 174.600 0.250 0.000 1.309 243 S CA -0.040 58.255 58.200 0.158 0.000 1.043 243 S CB 0.426 63.678 63.200 0.088 0.000 0.939 243 S HN 0.837 nan 8.310 nan 0.000 0.504 244 T N 2.585 117.257 114.554 0.197 0.000 3.113 244 T HA 0.145 4.495 4.350 -0.001 0.000 0.256 244 T C 1.339 176.105 174.700 0.110 0.000 1.131 244 T CA 0.229 62.419 62.100 0.150 0.000 1.074 244 T CB -0.131 68.785 68.868 0.080 0.000 0.944 244 T HN 0.529 nan 8.240 nan 0.000 0.516 245 R N 1.129 121.671 120.500 0.069 0.000 2.299 245 R HA 0.428 4.768 4.340 -0.001 0.000 0.197 245 R C 1.487 177.778 176.300 -0.015 0.000 0.971 245 R CA 0.310 56.396 56.100 -0.024 0.000 1.030 245 R CB -0.336 29.914 30.300 -0.083 0.000 0.932 245 R HN 0.588 nan 8.270 nan 0.000 0.477 246 G N -0.194 108.681 108.800 0.125 0.000 2.890 246 G HA2 0.525 4.485 3.960 -0.001 0.000 0.189 246 G HA3 0.525 4.485 3.960 -0.001 0.000 0.189 246 G C -0.212 174.855 174.900 0.278 0.000 1.342 246 G CA -0.561 44.656 45.100 0.195 0.000 1.026 246 G HN 0.175 nan 8.290 nan 0.000 0.579 247 I N -2.440 118.247 120.570 0.195 0.000 2.982 247 I HA 0.831 5.001 4.170 -0.001 0.000 0.312 247 I C 0.237 176.402 176.117 0.081 0.000 1.041 247 I CA -1.321 60.048 61.300 0.115 0.000 1.053 247 I CB 2.061 40.095 38.000 0.057 0.000 1.248 247 I HN 0.568 nan 8.210 nan 0.000 0.471 248 A N 3.615 126.453 122.820 0.030 0.000 2.351 248 A HA 0.607 4.927 4.320 -0.001 0.000 0.257 248 A C 0.161 177.720 177.584 -0.041 0.000 1.087 248 A CA -0.699 51.367 52.037 0.049 0.000 0.798 248 A CB 0.222 19.210 19.000 -0.021 0.000 1.033 248 A HN 0.769 nan 8.150 nan 0.000 0.488 249 I N -1.230 119.266 120.570 -0.123 0.000 3.079 249 I HA 0.377 4.547 4.170 -0.001 0.000 0.295 249 I C 0.326 176.408 176.117 -0.058 0.000 1.094 249 I CA -0.495 60.684 61.300 -0.202 0.000 1.295 249 I CB 0.207 37.981 38.000 -0.375 0.000 1.443 249 I HN 0.476 nan 8.210 nan 0.000 0.607 250 T N 4.990 119.521 114.554 -0.039 0.000 2.867 250 T HA 0.241 4.591 4.350 -0.001 0.000 0.297 250 T C 0.212 174.928 174.700 0.028 0.000 0.989 250 T CA -0.154 61.949 62.100 0.005 0.000 1.159 250 T CB -0.192 68.682 68.868 0.010 0.000 0.928 250 T HN 0.284 nan 8.240 nan 0.000 0.538 251 L N 3.641 124.893 121.223 0.049 0.000 2.426 251 L HA 0.354 4.694 4.340 -0.001 0.000 0.271 251 L C 0.965 177.877 176.870 0.070 0.000 1.169 251 L CA -0.405 54.478 54.840 0.072 0.000 0.836 251 L CB 0.492 42.610 42.059 0.098 0.000 1.112 251 L HN 0.726 nan 8.230 nan 0.000 0.465 252 S N 0.931 116.673 115.700 0.069 0.000 2.600 252 S HA 0.674 5.143 4.470 -0.001 0.000 0.300 252 S C 0.327 174.954 174.600 0.045 0.000 1.087 252 S CA -0.243 57.996 58.200 0.065 0.000 0.965 252 S CB 2.019 65.261 63.200 0.071 0.000 1.089 252 S HN 0.632 nan 8.310 nan 0.000 0.496 253 A N 0.118 122.949 122.820 0.020 0.000 1.943 253 A HA 0.294 4.614 4.320 -0.001 0.000 0.213 253 A C 0.768 178.152 177.584 -0.333 0.000 1.181 253 A CA 0.384 52.328 52.037 -0.155 0.000 0.653 253 A CB -0.587 18.281 19.000 -0.220 0.000 0.833 253 A HN 0.852 nan 8.150 nan 0.000 0.451 254 Y N -0.099 120.226 120.300 0.042 0.000 2.660 254 Y HA 0.369 4.918 4.550 -0.001 0.000 0.254 254 Y C 1.484 177.396 175.900 0.020 0.000 1.176 254 Y CA -0.762 57.357 58.100 0.031 0.000 1.195 254 Y CB 0.001 38.477 38.460 0.027 0.000 1.190 254 Y HN 0.256 nan 8.280 nan 0.000 0.535 255 G N 0.648 109.519 108.800 0.118 0.000 2.474 255 G HA2 0.347 4.306 3.960 -0.001 0.000 0.233 255 G HA3 0.347 4.306 3.960 -0.001 0.000 0.233 255 G C 0.554 175.482 174.900 0.047 0.000 1.278 255 G CA 0.430 45.576 45.100 0.077 0.000 0.861 255 G HN 0.381 nan 8.290 nan 0.000 0.567 256 G N -0.794 108.030 108.800 0.040 0.000 2.971 256 G HA2 0.866 4.826 3.960 -0.001 0.000 0.235 256 G HA3 0.866 4.826 3.960 -0.001 0.000 0.235 256 G C 0.335 175.236 174.900 0.002 0.000 1.351 256 G CA 0.038 45.147 45.100 0.016 0.000 1.039 256 G HN 2.048 nan 8.290 nan 0.000 0.563 257 G N -1.751 107.037 108.800 -0.019 0.000 2.730 257 G HA2 0.060 4.019 3.960 -0.001 0.000 0.686 257 G HA3 0.060 4.019 3.960 -0.001 0.000 0.686 257 G C 0.582 175.418 174.900 -0.108 0.000 1.343 257 G CA 0.160 45.235 45.100 -0.040 0.000 0.826 257 G HN 1.317 nan 8.290 nan 0.000 0.582 258 I N -0.327 120.111 120.570 -0.220 0.000 2.361 258 I HA 0.172 4.342 4.170 -0.001 0.000 0.251 258 I C 1.532 177.365 176.117 -0.472 0.000 1.133 258 I CA 1.141 62.200 61.300 -0.402 0.000 1.413 258 I CB -0.268 37.367 38.000 -0.609 0.000 1.073 258 I HN 0.393 nan 8.210 nan 0.000 0.424 259 F N 1.581 121.502 119.950 -0.049 0.000 2.986 259 F HA 0.540 5.066 4.527 -0.001 0.000 0.297 259 F C 1.105 176.854 175.800 -0.085 0.000 1.210 259 F CA -0.658 57.307 58.000 -0.059 0.000 1.346 259 F CB -1.266 37.713 39.000 -0.034 0.000 1.007 259 F HN -0.069 nan 8.300 nan 0.000 0.512 260 A N 0.824 123.630 122.820 -0.023 0.000 2.598 260 A HA 0.093 4.413 4.320 -0.001 0.000 0.239 260 A C 1.433 178.944 177.584 -0.121 0.000 1.032 260 A CA 0.371 52.371 52.037 -0.062 0.000 0.760 260 A CB -0.119 18.824 19.000 -0.095 0.000 0.946 260 A HN 0.785 nan 8.150 nan 0.000 0.512 261 K N -0.456 119.918 120.400 -0.043 0.000 3.548 261 K HA -0.276 4.044 4.320 -0.001 0.000 0.310 261 K C 1.038 177.645 176.600 0.011 0.000 1.282 261 K CA 2.187 58.459 56.287 -0.025 0.000 1.008 261 K CB -1.995 30.471 32.500 -0.057 0.000 1.265 261 K HN 1.208 nan 8.250 nan 0.000 0.430 262 T N -3.651 110.913 114.554 0.016 0.000 3.010 262 T HA 0.404 4.753 4.350 -0.001 0.000 0.253 262 T C 0.774 175.587 174.700 0.189 0.000 0.939 262 T CA 0.894 63.059 62.100 0.108 0.000 0.910 262 T CB 1.185 70.123 68.868 0.117 0.000 1.226 262 T HN 0.970 nan 8.240 nan 0.000 0.508 263 G N -0.018 108.869 108.800 0.146 0.000 2.707 263 G HA2 0.355 4.315 3.960 -0.001 0.000 0.686 263 G HA3 0.355 4.315 3.960 -0.001 0.000 0.686 263 G C -0.090 174.753 174.900 -0.096 0.000 1.315 263 G CA -0.458 44.688 45.100 0.078 0.000 0.832 263 G HN 1.062 nan 8.290 nan 0.000 0.573 264 G N -0.886 107.574 108.800 -0.566 0.000 2.410 264 G HA2 0.769 4.729 3.960 -0.001 0.000 0.330 264 G HA3 0.769 4.729 3.960 -0.001 0.000 0.330 264 G C -1.158 173.126 174.900 -1.027 0.000 1.142 264 G CA -0.630 43.768 45.100 -1.169 0.000 0.902 264 G HN 0.836 nan 8.290 nan 0.000 0.491 265 Y N -0.420 119.683 120.300 -0.328 0.000 2.524 265 Y HA 0.416 4.965 4.550 -0.001 0.000 0.347 265 Y C -0.256 175.568 175.900 -0.126 0.000 1.005 265 Y CA -0.975 57.043 58.100 -0.137 0.000 1.025 265 Y CB 2.495 40.925 38.460 -0.049 0.000 1.275 265 Y HN 0.497 nan 8.280 nan 0.000 0.460 266 L N 3.812 125.058 121.223 0.038 0.000 2.278 266 L HA 0.646 4.986 4.340 -0.001 0.000 0.287 266 L C -1.183 175.722 176.870 0.059 0.000 1.072 266 L CA -0.286 54.564 54.840 0.017 0.000 0.819 266 L CB 0.166 42.220 42.059 -0.008 0.000 1.176 266 L HN 0.420 nan 8.230 nan 0.000 0.435 267 V N 5.317 125.260 119.914 0.048 0.000 2.443 267 V HA 0.351 4.470 4.120 -0.001 0.000 0.293 267 V C 0.219 176.330 176.094 0.029 0.000 1.021 267 V CA -0.905 61.421 62.300 0.043 0.000 0.848 267 V CB 1.124 32.974 31.823 0.046 0.000 0.998 267 V HN 0.883 nan 8.190 nan 0.000 0.424 268 N N 3.968 122.681 118.700 0.022 0.000 2.705 268 N HA -0.244 4.496 4.740 -0.001 0.000 0.255 268 N C 1.163 176.683 175.510 0.016 0.000 1.008 268 N CA 0.590 53.650 53.050 0.017 0.000 0.742 268 N CB -0.674 37.823 38.487 0.016 0.000 0.906 268 N HN 1.426 nan 8.380 nan 0.000 0.541 269 G N -1.119 107.689 108.800 0.014 0.000 2.205 269 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.261 269 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.261 269 G C 0.015 174.925 174.900 0.017 0.000 0.980 269 G CA 0.992 46.099 45.100 0.012 0.000 0.632 269 G HN 0.498 nan 8.290 nan 0.000 0.533 270 K N 0.370 120.784 120.400 0.024 0.000 2.281 270 K HA 0.660 4.980 4.320 -0.001 0.000 0.242 270 K C -0.110 176.511 176.600 0.034 0.000 0.971 270 K CA -0.138 56.170 56.287 0.034 0.000 0.834 270 K CB 1.754 34.279 32.500 0.041 0.000 1.181 270 K HN 0.277 nan 8.250 nan 0.000 0.435 271 T N -0.543 114.043 114.554 0.053 0.000 2.771 271 T HA 0.605 4.955 4.350 -0.001 0.000 0.281 271 T C -0.424 174.352 174.700 0.126 0.000 0.982 271 T CA -0.963 61.159 62.100 0.037 0.000 0.978 271 T CB 0.758 69.659 68.868 0.057 0.000 0.930 271 T HN 0.805 nan 8.240 nan 0.000 0.447 272 R N 1.443 121.989 120.500 0.076 0.000 2.734 272 R HA 0.599 4.939 4.340 -0.001 0.000 0.271 272 R C -0.902 175.502 176.300 0.174 0.000 1.021 272 R CA -1.290 54.924 56.100 0.190 0.000 0.893 272 R CB 1.478 31.850 30.300 0.120 0.000 1.244 272 R HN 0.743 nan 8.270 nan 0.000 0.464 273 K N 1.512 122.087 120.400 0.292 0.000 2.179 273 K HA 0.406 4.725 4.320 -0.001 0.000 0.238 273 K C -0.484 176.241 176.600 0.208 0.000 1.033 273 K CA -0.868 55.581 56.287 0.270 0.000 0.926 273 K CB 0.726 33.374 32.500 0.247 0.000 1.151 273 K HN 0.397 nan 8.250 nan 0.000 0.492 274 L N 0.904 122.253 121.223 0.209 0.000 2.418 274 L HA 0.223 4.563 4.340 -0.001 0.000 0.265 274 L C 0.422 177.474 176.870 0.304 0.000 1.143 274 L CA -0.759 54.190 54.840 0.183 0.000 0.809 274 L CB 0.560 42.683 42.059 0.107 0.000 1.124 274 L HN 0.699 nan 8.230 nan 0.000 0.456 275 H N 2.445 121.591 119.070 0.128 0.000 2.511 275 H HA 0.157 4.713 4.556 -0.001 0.000 0.346 275 H C -1.914 173.432 175.328 0.031 0.000 1.128 275 H CA -1.260 54.855 56.048 0.112 0.000 1.342 275 H CB 1.517 31.306 29.762 0.044 0.000 1.470 275 H HN 0.251 nan 8.280 nan 0.000 0.546 276 P HA -0.202 nan 4.420 nan 0.000 0.217 276 P C 1.280 178.490 177.300 -0.149 0.000 1.148 276 P CA 1.386 64.292 63.100 -0.324 0.000 0.828 276 P CB 0.214 31.651 31.700 -0.439 0.000 0.783 277 R N 0.610 121.239 120.500 0.215 0.000 2.115 277 R HA -0.096 4.244 4.340 -0.001 0.000 0.226 277 R C 1.843 178.104 176.300 -0.065 0.000 1.100 277 R CA 1.626 57.774 56.100 0.080 0.000 0.980 277 R CB -1.039 29.349 30.300 0.146 0.000 0.875 277 R HN 0.207 nan 8.270 nan 0.000 0.445 278 E N -0.985 119.210 120.200 -0.008 0.000 2.152 278 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 278 E C 2.004 178.508 176.600 -0.160 0.000 0.983 278 E CA 1.119 57.475 56.400 -0.074 0.000 0.818 278 E CB -0.107 29.575 29.700 -0.030 0.000 0.758 278 E HN 0.317 nan 8.360 nan 0.000 0.467 279 C N 0.937 120.105 119.300 -0.220 0.000 2.446 279 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 279 C C 2.923 177.533 174.990 -0.633 0.000 1.275 279 C CA 0.851 59.675 59.018 -0.323 0.000 1.727 279 C CB -0.890 26.687 27.740 -0.272 0.000 2.010 279 C HN 0.528 nan 8.230 nan 0.000 0.486 280 A N 0.841 123.046 122.820 -1.024 0.000 1.883 280 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 280 A C 2.215 179.649 177.584 -0.250 0.000 1.186 280 A CA 1.655 53.109 52.037 -0.972 0.000 0.624 280 A CB -0.548 18.061 19.000 -0.652 0.000 0.822 280 A HN 0.674 nan 8.150 nan 0.000 0.444 281 R N -0.408 119.986 120.500 -0.177 0.000 2.081 281 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 281 R C 2.006 178.273 176.300 -0.055 0.000 1.131 281 R CA 1.600 57.659 56.100 -0.068 0.000 0.960 281 R CB -0.694 29.566 30.300 -0.066 0.000 0.856 281 R HN 0.599 nan 8.270 nan 0.000 0.436 282 V N -1.836 118.024 119.914 -0.090 0.000 3.141 282 V HA -0.026 4.094 4.120 -0.001 0.000 0.265 282 V C 1.555 177.645 176.094 -0.006 0.000 1.126 282 V CA 1.269 63.533 62.300 -0.059 0.000 1.141 282 V CB -0.161 31.614 31.823 -0.079 0.000 0.743 282 V HN 0.174 nan 8.190 nan 0.000 0.492 283 M N 0.652 120.268 119.600 0.028 0.000 2.371 283 M HA 0.411 4.891 4.480 -0.001 0.000 0.246 283 M C 1.677 178.082 176.300 0.175 0.000 1.103 283 M CA 0.769 56.162 55.300 0.155 0.000 1.010 283 M CB -0.232 32.545 32.600 0.296 0.000 1.457 283 M HN 0.705 nan 8.290 nan 0.000 0.486 284 G N 0.531 109.384 108.800 0.087 0.000 2.148 284 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 284 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 284 G C -0.249 174.640 174.900 -0.018 0.000 0.981 284 G CA -0.095 45.012 45.100 0.011 0.000 0.670 284 G HN 0.431 nan 8.290 nan 0.000 0.528 285 Y N 1.873 122.144 120.300 -0.047 0.000 2.346 285 Y HA 0.427 4.976 4.550 -0.000 0.000 0.330 285 Y C -0.990 174.915 175.900 0.008 0.000 1.178 285 Y CA -1.580 56.504 58.100 -0.027 0.000 1.331 285 Y CB 0.760 39.196 38.460 -0.039 0.000 1.253 285 Y HN 0.061 nan 8.280 nan 0.000 0.529 286 P HA 0.008 nan 4.420 nan 0.000 0.274 286 P C -0.290 177.109 177.300 0.165 0.000 1.237 286 P CA -0.184 62.990 63.100 0.123 0.000 0.793 286 P CB 1.201 32.962 31.700 0.102 0.000 0.977 287 D N 0.235 120.696 120.400 0.101 0.000 2.310 287 D HA -0.109 4.531 4.640 -0.001 0.000 0.212 287 D C 1.813 178.174 176.300 0.101 0.000 0.965 287 D CA 1.323 55.378 54.000 0.091 0.000 0.879 287 D CB -0.312 40.516 40.800 0.046 0.000 0.921 287 D HN 0.421 nan 8.370 nan 0.000 0.510 288 S N -0.807 114.953 115.700 0.099 0.000 2.481 288 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 288 S C 0.853 175.494 174.600 0.069 0.000 0.996 288 S CA -0.272 57.965 58.200 0.062 0.000 0.942 288 S CB -0.535 62.689 63.200 0.039 0.000 0.768 288 S HN 0.237 nan 8.310 nan 0.000 0.520 289 Y N 3.779 124.112 120.300 0.056 0.000 2.465 289 Y HA 0.292 4.841 4.550 -0.001 0.000 0.331 289 Y C 0.121 176.054 175.900 0.055 0.000 1.102 289 Y CA -0.635 57.506 58.100 0.068 0.000 1.358 289 Y CB 0.374 38.976 38.460 0.237 0.000 1.213 289 Y HN 0.081 nan 8.280 nan 0.000 0.525 290 K N 6.477 126.654 120.400 -0.372 0.000 2.312 290 K HA 0.359 4.679 4.320 -0.001 0.000 0.287 290 K C -0.542 176.027 176.600 -0.052 0.000 1.062 290 K CA -0.689 55.486 56.287 -0.186 0.000 0.934 290 K CB 0.645 32.989 32.500 -0.260 0.000 1.027 290 K HN 0.531 nan 8.250 nan 0.000 0.478 291 V N 0.018 120.012 119.914 0.133 0.000 2.834 291 V HA 0.129 4.249 4.120 -0.001 0.000 0.301 291 V C 0.563 176.711 176.094 0.090 0.000 1.066 291 V CA -0.793 61.633 62.300 0.211 0.000 1.052 291 V CB 1.001 32.980 31.823 0.261 0.000 1.021 291 V HN 0.748 nan 8.190 nan 0.000 0.480 292 H N 5.660 124.739 119.070 0.015 0.000 2.897 292 H HA 0.175 4.731 4.556 -0.001 0.000 0.347 292 H C -1.611 173.704 175.328 -0.021 0.000 1.068 292 H CA -0.879 55.165 56.048 -0.006 0.000 1.426 292 H CB 1.944 31.698 29.762 -0.013 0.000 1.410 292 H HN 0.578 nan 8.280 nan 0.000 0.597 293 P HA -0.131 nan 4.420 nan 0.000 0.221 293 P C 0.506 177.814 177.300 0.012 0.000 1.145 293 P CA 0.741 63.759 63.100 -0.136 0.000 0.795 293 P CB 0.274 31.850 31.700 -0.207 0.000 0.775 294 S N 0.110 115.945 115.700 0.225 0.000 2.411 294 S HA 0.221 4.691 4.470 -0.001 0.000 0.294 294 S C 1.496 176.112 174.600 0.026 0.000 1.115 294 S CA -0.161 58.106 58.200 0.111 0.000 1.071 294 S CB 0.083 63.310 63.200 0.045 0.000 0.967 294 S HN 0.198 nan 8.310 nan 0.000 0.488 295 T N 2.477 117.007 114.554 -0.040 0.000 2.788 295 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 295 T C 1.992 176.640 174.700 -0.087 0.000 1.044 295 T CA 1.737 63.746 62.100 -0.152 0.000 1.139 295 T CB -0.671 68.126 68.868 -0.119 0.000 0.867 295 T HN 0.553 nan 8.240 nan 0.000 0.454 296 S N 0.612 116.330 115.700 0.029 0.000 2.368 296 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 296 S C 2.318 176.911 174.600 -0.012 0.000 1.030 296 S CA 1.057 59.308 58.200 0.085 0.000 0.999 296 S CB -0.511 62.693 63.200 0.006 0.000 0.844 296 S HN 0.484 nan 8.310 nan 0.000 0.459 297 Q N 0.664 120.376 119.800 -0.147 0.000 2.119 297 Q HA 0.102 4.442 4.340 -0.001 0.000 0.201 297 Q C 2.475 178.372 176.000 -0.172 0.000 0.972 297 Q CA 1.343 56.996 55.803 -0.250 0.000 0.847 297 Q CB -0.873 27.534 28.738 -0.552 0.000 0.903 297 Q HN 0.660 nan 8.270 nan 0.000 0.433 298 A N -0.051 122.699 122.820 -0.116 0.000 1.898 298 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 298 A C 1.826 179.417 177.584 0.013 0.000 1.181 298 A CA 1.125 53.109 52.037 -0.089 0.000 0.620 298 A CB -0.771 18.195 19.000 -0.055 0.000 0.819 298 A HN 0.288 nan 8.150 nan 0.000 0.442 299 Y N 0.174 120.514 120.300 0.066 0.000 2.224 299 Y HA -0.186 4.363 4.550 -0.001 0.000 0.289 299 Y C 2.403 178.311 175.900 0.014 0.000 1.146 299 Y CA 1.667 59.815 58.100 0.079 0.000 1.182 299 Y CB -0.342 38.136 38.460 0.030 0.000 0.983 299 Y HN 0.372 nan 8.280 nan 0.000 0.524 300 K N 0.307 120.754 120.400 0.077 0.000 2.026 300 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 300 K C 1.944 178.489 176.600 -0.093 0.000 1.048 300 K CA 1.788 58.025 56.287 -0.082 0.000 0.929 300 K CB -0.134 32.256 32.500 -0.184 0.000 0.713 300 K HN 0.390 nan 8.250 nan 0.000 0.439 301 Q N -0.525 119.198 119.800 -0.128 0.000 2.050 301 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 301 Q C 2.038 177.901 176.000 -0.228 0.000 0.980 301 Q CA 1.798 57.478 55.803 -0.205 0.000 0.840 301 Q CB -0.161 28.380 28.738 -0.327 0.000 0.898 301 Q HN 0.261 nan 8.270 nan 0.000 0.424 302 F N 0.083 119.987 119.950 -0.075 0.000 2.234 302 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 302 F C 2.301 178.089 175.800 -0.021 0.000 1.087 302 F CA 1.230 59.170 58.000 -0.100 0.000 1.340 302 F CB -0.778 38.154 39.000 -0.115 0.000 1.031 302 F HN 0.129 nan 8.300 nan 0.000 0.500 303 G N -0.905 107.992 108.800 0.160 0.000 2.443 303 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 303 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 303 G C 1.462 176.402 174.900 0.066 0.000 1.131 303 G CA 0.785 45.948 45.100 0.104 0.000 0.775 303 G HN 0.393 nan 8.290 nan 0.000 0.547 304 N N -0.731 117.992 118.700 0.039 0.000 2.424 304 N HA 0.102 4.842 4.740 -0.001 0.000 0.178 304 N C 1.385 176.935 175.510 0.067 0.000 1.060 304 N CA -0.252 52.824 53.050 0.044 0.000 0.901 304 N CB 0.246 38.753 38.487 0.033 0.000 0.979 304 N HN 0.196 nan 8.380 nan 0.000 0.451 305 S N -0.140 115.611 115.700 0.085 0.000 2.602 305 S HA 0.285 4.755 4.470 -0.001 0.000 0.257 305 S C -0.092 174.586 174.600 0.130 0.000 1.250 305 S CA -0.659 57.621 58.200 0.133 0.000 0.986 305 S CB 0.564 63.867 63.200 0.171 0.000 1.040 305 S HN 0.052 nan 8.310 nan 0.000 0.562 306 V N -0.450 119.551 119.914 0.146 0.000 2.960 306 V HA 0.715 4.835 4.120 -0.001 0.000 0.315 306 V C -0.586 175.555 176.094 0.078 0.000 1.087 306 V CA -0.949 61.385 62.300 0.056 0.000 0.982 306 V CB 1.429 33.171 31.823 -0.134 0.000 1.039 306 V HN 0.474 nan 8.190 nan 0.000 0.437 307 V N 4.856 124.795 119.914 0.042 0.000 2.405 307 V HA 0.164 4.284 4.120 -0.001 0.000 0.264 307 V C 1.560 177.591 176.094 -0.105 0.000 1.048 307 V CA -0.264 62.047 62.300 0.019 0.000 0.966 307 V CB 0.519 32.371 31.823 0.048 0.000 1.015 307 V HN 0.809 nan 8.190 nan 0.000 0.477 308 I N 4.323 124.776 120.570 -0.195 0.000 2.151 308 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 308 I C 2.107 178.077 176.117 -0.245 0.000 1.080 308 I CA 1.712 62.839 61.300 -0.288 0.000 1.339 308 I CB -1.334 36.436 38.000 -0.383 0.000 1.039 308 I HN 0.626 nan 8.210 nan 0.000 0.409 309 N N 0.956 119.538 118.700 -0.197 0.000 2.094 309 N HA -0.152 4.588 4.740 -0.001 0.000 0.191 309 N C 1.949 177.284 175.510 -0.292 0.000 1.023 309 N CA 1.277 54.172 53.050 -0.258 0.000 0.857 309 N CB -0.772 37.678 38.487 -0.061 0.000 1.013 309 N HN 0.206 nan 8.380 nan 0.000 0.426 310 V N 1.031 120.867 119.914 -0.131 0.000 2.295 310 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 310 V C 2.171 178.110 176.094 -0.258 0.000 1.049 310 V CA 1.334 63.518 62.300 -0.194 0.000 1.024 310 V CB -0.621 31.050 31.823 -0.253 0.000 0.648 310 V HN 0.305 nan 8.190 nan 0.000 0.447 311 L N -0.648 120.434 121.223 -0.235 0.000 2.131 311 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 311 L C 2.660 179.488 176.870 -0.069 0.000 1.092 311 L CA 1.465 56.230 54.840 -0.127 0.000 0.759 311 L CB -0.650 41.222 42.059 -0.312 0.000 0.903 311 L HN 0.408 nan 8.230 nan 0.000 0.435 312 Q N -0.786 118.893 119.800 -0.201 0.000 2.050 312 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 312 Q C 2.217 178.141 176.000 -0.127 0.000 0.980 312 Q CA 1.726 57.404 55.803 -0.209 0.000 0.840 312 Q CB -0.161 28.351 28.738 -0.377 0.000 0.898 312 Q HN 0.450 nan 8.270 nan 0.000 0.424 313 Y N 0.357 120.639 120.300 -0.030 0.000 2.200 313 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 313 Y C 2.031 177.921 175.900 -0.017 0.000 1.137 313 Y CA 0.711 58.798 58.100 -0.022 0.000 1.163 313 Y CB -0.341 38.096 38.460 -0.038 0.000 0.988 313 Y HN 0.101 nan 8.280 nan 0.000 0.518 314 I N -0.561 120.043 120.570 0.058 0.000 2.202 314 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 314 I C 2.574 178.664 176.117 -0.046 0.000 1.091 314 I CA 1.176 62.456 61.300 -0.034 0.000 1.368 314 I CB -0.660 37.262 38.000 -0.130 0.000 1.058 314 I HN 0.167 nan 8.210 nan 0.000 0.410 315 A N 0.145 122.960 122.820 -0.008 0.000 1.908 315 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 315 A C 2.297 179.917 177.584 0.059 0.000 1.181 315 A CA 1.588 53.628 52.037 0.004 0.000 0.627 315 A CB -1.096 17.944 19.000 0.065 0.000 0.818 315 A HN 0.513 nan 8.150 nan 0.000 0.445 316 Y N 1.224 121.523 120.300 -0.002 0.000 2.181 316 Y HA -0.247 4.302 4.550 -0.001 0.000 0.288 316 Y C 2.170 178.087 175.900 0.028 0.000 1.146 316 Y CA 2.248 60.360 58.100 0.020 0.000 1.164 316 Y CB -0.177 38.310 38.460 0.045 0.000 0.982 316 Y HN 0.356 nan 8.280 nan 0.000 0.515 317 N N 0.235 119.061 118.700 0.210 0.000 2.244 317 N HA -0.137 4.603 4.740 -0.001 0.000 0.183 317 N C 1.828 177.447 175.510 0.181 0.000 1.016 317 N CA 1.549 54.664 53.050 0.109 0.000 0.866 317 N CB -0.331 38.123 38.487 -0.056 0.000 0.980 317 N HN 0.437 nan 8.380 nan 0.000 0.430 318 I N 0.106 120.807 120.570 0.218 0.000 2.202 318 I HA -0.149 4.021 4.170 -0.001 0.000 0.242 318 I C 2.303 178.512 176.117 0.152 0.000 1.091 318 I CA 1.228 62.676 61.300 0.247 0.000 1.368 318 I CB -0.542 37.441 38.000 -0.028 0.000 1.058 318 I HN 0.160 nan 8.210 nan 0.000 0.410 319 G N -0.183 108.628 108.800 0.018 0.000 2.418 319 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 319 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 319 G C 1.753 176.605 174.900 -0.080 0.000 1.158 319 G CA 0.870 45.940 45.100 -0.049 0.000 0.771 319 G HN 0.340 nan 8.290 nan 0.000 0.545 320 S N 0.772 116.393 115.700 -0.131 0.000 2.383 320 S HA -0.109 4.360 4.470 -0.001 0.000 0.229 320 S C 2.727 177.312 174.600 -0.025 0.000 1.030 320 S CA 1.439 59.575 58.200 -0.107 0.000 1.002 320 S CB -0.207 62.939 63.200 -0.089 0.000 0.829 320 S HN 0.368 nan 8.310 nan 0.000 0.467 321 S N 1.466 117.161 115.700 -0.008 0.000 2.371 321 S HA 0.118 4.588 4.470 -0.001 0.000 0.224 321 S C 1.794 176.373 174.600 -0.036 0.000 1.029 321 S CA 0.752 58.923 58.200 -0.047 0.000 0.978 321 S CB -0.341 62.778 63.200 -0.136 0.000 0.833 321 S HN 0.367 nan 8.310 nan 0.000 0.466 322 L N 1.745 122.967 121.223 -0.003 0.000 2.131 322 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 322 L C 1.712 178.585 176.870 0.005 0.000 1.092 322 L CA 0.783 55.631 54.840 0.012 0.000 0.759 322 L CB -0.555 41.547 42.059 0.071 0.000 0.903 322 L HN 0.264 nan 8.230 nan 0.000 0.435 323 N N -0.255 118.453 118.700 0.014 0.000 2.463 323 N HA -0.076 4.664 4.740 -0.001 0.000 0.181 323 N C 0.307 175.840 175.510 0.038 0.000 1.078 323 N CA 0.371 53.425 53.050 0.007 0.000 0.902 323 N CB 0.026 38.510 38.487 -0.006 0.000 0.970 323 N HN 0.112 nan 8.380 nan 0.000 0.451 324 F N 2.491 122.391 119.950 -0.083 0.000 2.509 324 F HA 0.184 4.711 4.527 -0.000 0.000 0.350 324 F C -0.042 175.704 175.800 -0.090 0.000 1.220 324 F CA -0.545 57.408 58.000 -0.079 0.000 1.151 324 F CB -0.032 38.921 39.000 -0.078 0.000 1.379 324 F HN -0.271 nan 8.300 nan 0.000 0.610 325 K N 6.971 127.095 120.400 -0.460 0.000 2.954 325 K HA 0.266 4.586 4.320 -0.001 0.000 0.171 325 K C -2.330 173.945 176.600 -0.540 0.000 1.079 325 K CA -1.446 54.579 56.287 -0.436 0.000 0.908 325 K CB 0.378 32.711 32.500 -0.280 0.000 1.142 325 K HN 0.385 nan 8.250 nan 0.000 0.613 326 P HA 0.044 nan 4.420 nan 0.000 0.272 326 P C -0.366 176.745 177.300 -0.316 0.000 1.240 326 P CA -0.195 62.620 63.100 -0.474 0.000 0.791 326 P CB 0.656 32.053 31.700 -0.505 0.000 0.978 327 Y N 0.000 120.211 120.300 -0.149 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.043 58.100 -0.096 0.000 1.940 327 Y CB 0.000 38.419 38.460 -0.068 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758