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 4mht_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 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.139 0.000 1.302 2 I N -1.630 118.866 120.570 -0.122 0.000 2.750 2 I HA 0.697 4.867 4.170 -0.001 0.000 0.308 2 I C -0.506 175.564 176.117 -0.078 0.000 1.016 2 I CA -0.643 60.603 61.300 -0.090 0.000 1.098 2 I CB 1.950 39.883 38.000 -0.111 0.000 1.279 2 I HN 0.877 nan 8.210 nan 0.000 0.454 3 E N 3.779 123.950 120.200 -0.048 0.000 2.313 3 E HA 0.451 4.800 4.350 -0.001 0.000 0.276 3 E C -1.265 175.315 176.600 -0.034 0.000 1.031 3 E CA -0.523 55.859 56.400 -0.031 0.000 0.857 3 E CB 1.228 30.918 29.700 -0.016 0.000 1.040 3 E HN 0.577 nan 8.360 nan 0.000 0.408 4 I N 5.269 125.831 120.570 -0.013 0.000 2.448 4 I HA 0.136 4.306 4.170 -0.001 0.000 0.281 4 I C 0.650 176.793 176.117 0.043 0.000 1.027 4 I CA -0.365 60.940 61.300 0.008 0.000 1.111 4 I CB 1.395 39.417 38.000 0.036 0.000 1.236 4 I HN 0.558 nan 8.210 nan 0.000 0.452 5 K N 2.050 122.474 120.400 0.041 0.000 2.314 5 K HA -0.006 4.314 4.320 -0.001 0.000 0.198 5 K C 0.275 176.922 176.600 0.078 0.000 1.045 5 K CA 0.468 56.785 56.287 0.050 0.000 0.988 5 K CB 0.206 32.724 32.500 0.031 0.000 0.783 5 K HN 0.398 nan 8.250 nan 0.000 0.484 6 D N 1.992 122.467 120.400 0.126 0.000 2.522 6 D HA 0.024 4.663 4.640 -0.001 0.000 0.218 6 D C -0.734 175.682 176.300 0.193 0.000 1.149 6 D CA -0.071 54.032 54.000 0.171 0.000 0.981 6 D CB 0.260 41.215 40.800 0.257 0.000 1.041 6 D HN -0.131 nan 8.370 nan 0.000 0.518 7 K N 3.580 124.045 120.400 0.107 0.000 2.199 7 K HA 0.010 4.330 4.320 -0.001 0.000 0.226 7 K C 1.252 177.868 176.600 0.027 0.000 1.237 7 K CA -0.247 56.087 56.287 0.078 0.000 1.170 7 K CB 0.509 33.048 32.500 0.065 0.000 1.418 7 K HN 0.355 nan 8.250 nan 0.000 0.255 8 Q N 0.452 120.228 119.800 -0.040 0.000 2.152 8 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 8 Q C 1.372 177.339 176.000 -0.054 0.000 0.985 8 Q CA 1.476 57.205 55.803 -0.123 0.000 0.863 8 Q CB -0.055 28.470 28.738 -0.356 0.000 0.904 8 Q HN 0.556 nan 8.270 nan 0.000 0.422 9 L N 0.505 121.718 121.223 -0.016 0.000 2.653 9 L HA 0.069 4.409 4.340 -0.001 0.000 0.232 9 L C 1.771 178.673 176.870 0.054 0.000 1.169 9 L CA -0.131 54.722 54.840 0.023 0.000 0.951 9 L CB -0.332 41.746 42.059 0.032 0.000 1.181 9 L HN 0.056 nan 8.230 nan 0.000 0.460 10 T N 0.881 115.462 114.554 0.045 0.000 2.635 10 T HA -0.278 4.072 4.350 -0.001 0.000 0.265 10 T C 1.771 176.510 174.700 0.065 0.000 1.058 10 T CA 2.220 64.354 62.100 0.056 0.000 1.162 10 T CB -0.287 68.607 68.868 0.043 0.000 0.859 10 T HN 0.646 nan 8.240 nan 0.000 0.449 11 G N 0.191 109.025 108.800 0.056 0.000 2.880 11 G HA2 0.344 4.303 3.960 -0.001 0.000 0.209 11 G HA3 0.344 4.303 3.960 -0.001 0.000 0.209 11 G C 0.406 175.352 174.900 0.076 0.000 1.157 11 G CA -0.198 44.937 45.100 0.059 0.000 0.779 11 G HN 0.392 nan 8.290 nan 0.000 0.539 12 L N 0.215 121.496 121.223 0.097 0.000 2.453 12 L HA 0.478 4.818 4.340 -0.001 0.000 0.261 12 L C 0.472 177.453 176.870 0.185 0.000 1.179 12 L CA -0.444 54.473 54.840 0.129 0.000 0.813 12 L CB 0.830 42.969 42.059 0.133 0.000 1.110 12 L HN -0.028 nan 8.230 nan 0.000 0.466 13 R N 1.516 122.130 120.500 0.191 0.000 2.562 13 R HA 0.660 4.999 4.340 -0.001 0.000 0.298 13 R C -1.174 175.305 176.300 0.299 0.000 0.961 13 R CA -0.513 55.701 56.100 0.189 0.000 0.881 13 R CB 1.827 32.191 30.300 0.108 0.000 1.159 13 R HN 0.489 nan 8.270 nan 0.000 0.450 14 F N 1.025 121.043 119.950 0.113 0.000 2.629 14 F HA 0.690 5.217 4.527 -0.001 0.000 0.316 14 F C -0.867 174.959 175.800 0.043 0.000 1.081 14 F CA -1.684 56.383 58.000 0.113 0.000 0.954 14 F CB 1.085 40.149 39.000 0.107 0.000 1.337 14 F HN 0.407 nan 8.300 nan 0.000 0.474 15 I N -0.146 120.441 120.570 0.027 0.000 2.493 15 I HA 0.554 4.724 4.170 -0.001 0.000 0.298 15 I C -1.151 174.980 176.117 0.024 0.000 0.998 15 I CA -0.544 60.688 61.300 -0.112 0.000 1.137 15 I CB 1.930 39.803 38.000 -0.212 0.000 1.310 15 I HN 0.601 nan 8.210 nan 0.000 0.445 16 D N 6.782 127.141 120.400 -0.068 0.000 2.638 16 D HA 0.367 5.007 4.640 -0.001 0.000 0.245 16 D C -0.090 176.091 176.300 -0.199 0.000 1.176 16 D CA -0.258 53.717 54.000 -0.042 0.000 0.996 16 D CB 0.189 40.995 40.800 0.010 0.000 1.012 16 D HN 0.506 nan 8.370 nan 0.000 0.515 17 L N 1.655 122.749 121.223 -0.215 0.000 2.467 17 L HA 0.132 4.472 4.340 -0.001 0.000 0.270 17 L C 0.536 177.268 176.870 -0.231 0.000 1.205 17 L CA -0.505 54.122 54.840 -0.356 0.000 0.828 17 L CB 0.069 41.912 42.059 -0.360 0.000 1.101 17 L HN 0.312 nan 8.230 nan 0.000 0.479 18 F N 0.300 120.144 119.950 -0.177 0.000 2.866 18 F HA -0.283 4.243 4.527 -0.001 0.000 0.254 18 F C 1.483 177.219 175.800 -0.107 0.000 1.009 18 F CA 0.486 58.406 58.000 -0.135 0.000 0.907 18 F CB -1.832 37.117 39.000 -0.085 0.000 0.859 18 F HN 0.628 nan 8.300 nan 0.000 0.842 19 A N 0.718 123.489 122.820 -0.081 0.000 1.903 19 A HA 0.176 4.496 4.320 -0.001 0.000 0.219 19 A C 2.526 180.162 177.584 0.086 0.000 1.191 19 A CA 2.429 54.413 52.037 -0.088 0.000 0.638 19 A CB -1.121 17.581 19.000 -0.496 0.000 0.823 19 A HN 2.083 nan 8.150 nan 0.000 0.451 20 G N -1.392 107.455 108.800 0.078 0.000 2.596 20 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.295 20 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.295 20 G C 0.788 175.829 174.900 0.236 0.000 1.240 20 G CA 0.472 45.655 45.100 0.139 0.000 0.985 20 G HN 0.818 nan 8.290 nan 0.000 0.555 21 L N 1.808 123.181 121.223 0.250 0.000 2.376 21 L HA 0.337 4.677 4.340 -0.001 0.000 0.219 21 L C 2.380 179.659 176.870 0.682 0.000 1.133 21 L CA 1.381 56.447 54.840 0.376 0.000 0.816 21 L CB -0.344 41.760 42.059 0.076 0.000 0.933 21 L HN 2.033 nan 8.230 nan 0.000 0.449 22 G N -1.305 107.848 108.800 0.588 0.000 2.138 22 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.193 22 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.193 22 G C 0.869 176.003 174.900 0.391 0.000 0.998 22 G CA 0.032 45.481 45.100 0.581 0.000 0.668 22 G HN 0.381 nan 8.290 nan 0.000 0.516 23 G N 0.443 109.445 108.800 0.336 0.000 2.513 23 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.219 23 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.219 23 G C 1.478 176.363 174.900 -0.025 0.000 1.160 23 G CA 1.646 46.789 45.100 0.072 0.000 0.767 23 G HN 0.510 nan 8.290 nan 0.000 0.571 24 F N 0.688 120.633 119.950 -0.009 0.000 2.202 24 F HA 0.010 4.537 4.527 -0.001 0.000 0.301 24 F C 2.878 178.639 175.800 -0.066 0.000 1.082 24 F CA 1.262 59.202 58.000 -0.099 0.000 1.313 24 F CB -0.073 38.861 39.000 -0.110 0.000 1.024 24 F HN -0.021 nan 8.300 nan 0.000 0.495 25 R N 0.410 121.048 120.500 0.230 0.000 2.092 25 R HA -0.169 4.171 4.340 -0.001 0.000 0.226 25 R C 2.328 178.703 176.300 0.125 0.000 1.140 25 R CA 1.675 57.902 56.100 0.211 0.000 0.910 25 R CB -1.118 29.096 30.300 -0.143 0.000 0.822 25 R HN 0.280 nan 8.270 nan 0.000 0.433 26 L N 0.393 121.694 121.223 0.131 0.000 2.058 26 L HA -0.342 3.997 4.340 -0.001 0.000 0.226 26 L C 2.697 179.556 176.870 -0.019 0.000 1.089 26 L CA 1.860 56.752 54.840 0.087 0.000 0.799 26 L CB -0.779 41.284 42.059 0.007 0.000 0.900 26 L HN 0.382 nan 8.230 nan 0.000 0.442 27 A N 0.017 122.775 122.820 -0.104 0.000 1.841 27 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 27 A C 2.159 179.684 177.584 -0.099 0.000 1.199 27 A CA 1.796 53.745 52.037 -0.146 0.000 0.621 27 A CB -0.847 18.007 19.000 -0.243 0.000 0.835 27 A HN 0.380 nan 8.150 nan 0.000 0.445 28 L N -0.925 120.201 121.223 -0.163 0.000 2.083 28 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 28 L C 2.573 179.414 176.870 -0.049 0.000 1.083 28 L CA 1.779 56.486 54.840 -0.221 0.000 0.752 28 L CB -0.970 40.633 42.059 -0.760 0.000 0.899 28 L HN 0.545 nan 8.230 nan 0.000 0.433 29 E N 0.277 120.511 120.200 0.057 0.000 2.110 29 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 29 E C 2.197 178.850 176.600 0.089 0.000 0.988 29 E CA 1.502 57.986 56.400 0.140 0.000 0.804 29 E CB 0.046 29.856 29.700 0.183 0.000 0.745 29 E HN 0.501 nan 8.360 nan 0.000 0.458 30 S N -0.564 115.167 115.700 0.051 0.000 2.507 30 S HA -0.089 4.380 4.470 -0.001 0.000 0.235 30 S C 1.713 176.343 174.600 0.049 0.000 0.988 30 S CA 0.485 58.708 58.200 0.038 0.000 0.944 30 S CB -0.122 63.079 63.200 0.000 0.000 0.762 30 S HN 0.233 nan 8.310 nan 0.000 0.526 31 C N 0.994 120.325 119.300 0.052 0.000 2.855 31 C HA 0.668 5.128 4.460 -0.001 0.000 0.279 31 C C 2.025 177.055 174.990 0.065 0.000 1.270 31 C CA -0.215 58.844 59.018 0.067 0.000 1.702 31 C CB -1.016 26.757 27.740 0.056 0.000 1.949 31 C HN 0.847 nan 8.230 nan 0.000 0.618 32 G N 0.828 109.674 108.800 0.077 0.000 2.241 32 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.244 32 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.244 32 G C 0.335 175.302 174.900 0.113 0.000 0.998 32 G CA 0.253 45.404 45.100 0.084 0.000 0.621 32 G HN 0.862 nan 8.290 nan 0.000 0.519 33 A N 0.308 123.214 122.820 0.142 0.000 2.327 33 A HA 0.645 4.964 4.320 -0.001 0.000 0.255 33 A C 0.467 178.242 177.584 0.319 0.000 1.099 33 A CA 0.901 53.078 52.037 0.234 0.000 0.801 33 A CB 0.240 19.401 19.000 0.268 0.000 1.062 33 A HN 1.447 nan 8.150 nan 0.000 0.496 34 E N -0.722 119.667 120.200 0.315 0.000 2.248 34 E HA 0.462 4.812 4.350 -0.001 0.000 0.267 34 E C -1.133 175.370 176.600 -0.162 0.000 0.877 34 E CA -0.777 55.713 56.400 0.149 0.000 0.759 34 E CB 1.410 31.153 29.700 0.072 0.000 1.182 34 E HN 0.547 nan 8.360 nan 0.000 0.418 35 C N 4.151 123.212 119.300 -0.399 0.000 2.373 35 C HA 0.302 4.762 4.460 -0.001 0.000 0.354 35 C C 1.386 176.159 174.990 -0.362 0.000 1.249 35 C CA -0.044 58.485 59.018 -0.815 0.000 1.784 35 C CB -0.574 26.772 27.740 -0.656 0.000 2.408 35 C HN 0.723 nan 8.230 nan 0.000 0.542 36 V N 4.027 123.754 119.914 -0.311 0.000 3.431 36 V HA 0.325 4.445 4.120 -0.001 0.000 0.253 36 V C 0.079 176.172 176.094 -0.002 0.000 1.184 36 V CA 0.423 62.659 62.300 -0.106 0.000 1.104 36 V CB -0.794 30.999 31.823 -0.051 0.000 0.799 36 V HN 0.798 nan 8.190 nan 0.000 0.462 37 Y N 1.059 121.222 120.300 -0.228 0.000 2.544 37 Y HA 0.710 5.260 4.550 -0.001 0.000 0.342 37 Y C -0.714 175.065 175.900 -0.201 0.000 1.062 37 Y CA -0.507 57.481 58.100 -0.187 0.000 1.023 37 Y CB 2.148 40.488 38.460 -0.200 0.000 1.308 37 Y HN 0.244 nan 8.280 nan 0.000 0.457 38 S N 4.997 120.222 115.700 -0.792 0.000 2.541 38 S HA 0.571 5.041 4.470 -0.001 0.000 0.271 38 S C -1.971 172.044 174.600 -0.976 0.000 1.133 38 S CA -0.926 56.861 58.200 -0.689 0.000 0.876 38 S CB 2.041 65.002 63.200 -0.399 0.000 1.105 38 S HN 0.839 nan 8.310 nan 0.000 0.470 39 N N 0.910 119.160 118.700 -0.750 0.000 2.336 39 N HA 0.511 5.250 4.740 -0.001 0.000 0.290 39 N C -1.916 173.334 175.510 -0.432 0.000 1.058 39 N CA -0.139 52.546 53.050 -0.609 0.000 0.865 39 N CB 2.303 40.446 38.487 -0.573 0.000 1.581 39 N HN 0.880 nan 8.380 nan 0.000 0.480 40 E N 3.530 123.558 120.200 -0.286 0.000 2.506 40 E HA 0.185 4.535 4.350 -0.001 0.000 0.308 40 E C -0.332 176.312 176.600 0.073 0.000 0.931 40 E CA -0.690 55.640 56.400 -0.117 0.000 0.800 40 E CB -0.044 29.565 29.700 -0.151 0.000 1.292 40 E HN 0.539 nan 8.360 nan 0.000 0.401 41 W N 4.256 125.516 121.300 -0.066 0.000 2.863 41 W HA 0.351 5.010 4.660 -0.001 0.000 0.258 41 W C 0.003 176.502 176.519 -0.032 0.000 1.298 41 W CA 0.126 57.445 57.345 -0.043 0.000 1.451 41 W CB -0.449 29.004 29.460 -0.011 0.000 1.107 41 W HN 0.499 nan 8.180 nan 0.000 0.641 42 D N 2.807 123.391 120.400 0.307 0.000 2.417 42 D HA -0.070 4.570 4.640 -0.001 0.000 0.250 42 D C 1.333 177.605 176.300 -0.048 0.000 1.166 42 D CA 0.308 54.328 54.000 0.034 0.000 0.881 42 D CB 1.343 42.231 40.800 0.146 0.000 1.164 42 D HN 0.092 nan 8.370 nan 0.000 0.467 43 K N 3.528 123.806 120.400 -0.204 0.000 2.074 43 K HA -0.248 4.072 4.320 -0.001 0.000 0.209 43 K C 1.222 177.628 176.600 -0.323 0.000 1.048 43 K CA 1.522 57.617 56.287 -0.318 0.000 0.926 43 K CB -0.069 32.110 32.500 -0.534 0.000 0.713 43 K HN 0.512 nan 8.250 nan 0.000 0.444 44 Y N 0.101 120.368 120.300 -0.055 0.000 2.263 44 Y HA 0.007 4.556 4.550 -0.001 0.000 0.292 44 Y C 2.417 178.270 175.900 -0.079 0.000 1.130 44 Y CA 0.890 58.908 58.100 -0.138 0.000 1.179 44 Y CB -0.505 37.738 38.460 -0.362 0.000 0.998 44 Y HN 0.189 nan 8.280 nan 0.000 0.532 45 A N 0.072 122.946 122.820 0.091 0.000 1.898 45 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 45 A C 2.099 179.774 177.584 0.151 0.000 1.181 45 A CA 1.493 53.596 52.037 0.111 0.000 0.620 45 A CB -0.641 18.418 19.000 0.099 0.000 0.819 45 A HN 0.501 nan 8.150 nan 0.000 0.442 46 Q N -0.331 119.525 119.800 0.093 0.000 2.135 46 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 46 Q C 1.947 178.047 176.000 0.166 0.000 0.981 46 Q CA 1.733 57.594 55.803 0.098 0.000 0.856 46 Q CB -0.225 28.530 28.738 0.029 0.000 0.902 46 Q HN 0.768 nan 8.270 nan 0.000 0.425 47 E N -0.054 120.241 120.200 0.157 0.000 2.077 47 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 47 E C 2.119 178.832 176.600 0.189 0.000 0.989 47 E CA 1.409 57.914 56.400 0.175 0.000 0.800 47 E CB 0.029 29.875 29.700 0.244 0.000 0.746 47 E HN 0.149 nan 8.360 nan 0.000 0.452 48 V N 0.723 120.796 119.914 0.265 0.000 2.358 48 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 48 V C 2.009 178.203 176.094 0.168 0.000 1.047 48 V CA 1.670 64.078 62.300 0.180 0.000 1.035 48 V CB -0.646 31.304 31.823 0.212 0.000 0.658 48 V HN 0.251 nan 8.190 nan 0.000 0.452 49 Y N 1.176 121.573 120.300 0.162 0.000 2.030 49 Y HA -0.320 4.230 4.550 -0.001 0.000 0.274 49 Y C 2.781 178.799 175.900 0.197 0.000 1.153 49 Y CA 2.432 60.702 58.100 0.282 0.000 1.115 49 Y CB -0.341 38.269 38.460 0.251 0.000 0.969 49 Y HN 0.324 nan 8.280 nan 0.000 0.488 50 E N -0.274 120.100 120.200 0.290 0.000 2.097 50 E HA -0.332 4.018 4.350 -0.001 0.000 0.196 50 E C 2.342 178.942 176.600 -0.000 0.000 1.000 50 E CA 1.734 58.218 56.400 0.141 0.000 0.804 50 E CB -0.359 29.415 29.700 0.122 0.000 0.740 50 E HN 0.594 nan 8.360 nan 0.000 0.454 51 M N 0.211 119.786 119.600 -0.042 0.000 2.279 51 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 51 M C 1.076 177.223 176.300 -0.255 0.000 1.062 51 M CA 1.357 56.579 55.300 -0.130 0.000 1.099 51 M CB 0.163 32.681 32.600 -0.136 0.000 1.394 51 M HN 0.069 nan 8.290 nan 0.000 0.426 52 N N -1.339 117.122 118.700 -0.399 0.000 2.322 52 N HA 0.090 4.830 4.740 -0.001 0.000 0.181 52 N C 0.297 175.245 175.510 -0.937 0.000 1.088 52 N CA 0.698 53.310 53.050 -0.731 0.000 0.885 52 N CB 0.574 38.405 38.487 -1.094 0.000 1.013 52 N HN 0.334 nan 8.380 nan 0.000 0.472 53 F N -0.860 118.957 119.950 -0.221 0.000 2.817 53 F HA 0.339 4.866 4.527 -0.001 0.000 0.333 53 F C 1.618 177.347 175.800 -0.119 0.000 1.085 53 F CA 0.078 57.947 58.000 -0.217 0.000 1.170 53 F CB 0.382 39.112 39.000 -0.449 0.000 1.066 53 F HN -0.043 nan 8.300 nan 0.000 0.564 54 G N 0.694 109.515 108.800 0.036 0.000 2.184 54 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.264 54 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.264 54 G C 0.129 175.081 174.900 0.087 0.000 0.975 54 G CA 0.198 45.326 45.100 0.046 0.000 0.642 54 G HN 0.384 nan 8.290 nan 0.000 0.536 55 E N -0.204 120.086 120.200 0.150 0.000 2.227 55 E HA 0.539 4.888 4.350 -0.001 0.000 0.268 55 E C -0.337 176.416 176.600 0.255 0.000 0.907 55 E CA -0.877 55.629 56.400 0.175 0.000 0.786 55 E CB 1.837 31.655 29.700 0.197 0.000 1.191 55 E HN 0.195 nan 8.360 nan 0.000 0.411 56 K N 3.319 123.812 120.400 0.154 0.000 2.307 56 K HA 0.379 4.698 4.320 -0.001 0.000 0.263 56 K C -2.603 174.011 176.600 0.024 0.000 0.973 56 K CA -1.934 54.423 56.287 0.117 0.000 0.846 56 K CB 1.031 33.569 32.500 0.064 0.000 1.100 56 K HN 0.145 nan 8.250 nan 0.000 0.438 57 P HA -0.009 nan 4.420 nan 0.000 0.271 57 P C -0.761 176.440 177.300 -0.166 0.000 1.233 57 P CA -0.268 62.690 63.100 -0.238 0.000 0.789 57 P CB 0.604 32.066 31.700 -0.398 0.000 0.951 58 E N -0.312 119.752 120.200 -0.227 0.000 2.369 58 E HA 0.407 4.757 4.350 -0.001 0.000 0.255 58 E C 0.688 177.241 176.600 -0.078 0.000 1.172 58 E CA -0.461 55.877 56.400 -0.103 0.000 0.932 58 E CB 0.320 29.997 29.700 -0.039 0.000 1.040 58 E HN 0.540 nan 8.360 nan 0.000 0.454 59 G N 0.525 109.324 108.800 -0.002 0.000 2.509 59 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.269 59 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.269 59 G C -0.517 174.419 174.900 0.061 0.000 1.416 59 G CA -0.426 44.711 45.100 0.062 0.000 1.052 59 G HN 0.682 nan 8.290 nan 0.000 0.542 60 D N -0.355 120.151 120.400 0.177 0.000 5.290 60 D HA -0.150 4.490 4.640 -0.001 0.000 0.213 60 D C 1.558 177.834 176.300 -0.041 0.000 1.366 60 D CA 0.006 54.078 54.000 0.120 0.000 0.836 60 D CB -0.076 40.883 40.800 0.264 0.000 1.333 60 D HN 0.203 nan 8.370 nan 0.000 0.758 61 I N 3.550 124.012 120.570 -0.180 0.000 2.502 61 I HA -0.272 3.898 4.170 -0.001 0.000 0.258 61 I C 2.073 178.122 176.117 -0.113 0.000 1.172 61 I CA 1.495 62.682 61.300 -0.188 0.000 1.430 61 I CB -0.050 37.730 38.000 -0.367 0.000 1.086 61 I HN 0.351 nan 8.210 nan 0.000 0.440 62 T N 0.816 115.315 114.554 -0.091 0.000 2.788 62 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 62 T C 1.235 175.929 174.700 -0.009 0.000 1.044 62 T CA 1.623 63.702 62.100 -0.036 0.000 1.139 62 T CB -0.264 68.598 68.868 -0.010 0.000 0.867 62 T HN 0.670 nan 8.240 nan 0.000 0.454 63 Q N 0.695 120.498 119.800 0.005 0.000 2.341 63 Q HA 0.406 4.746 4.340 -0.001 0.000 0.325 63 Q C -0.900 175.101 176.000 0.002 0.000 0.920 63 Q CA -0.267 55.544 55.803 0.013 0.000 1.065 63 Q CB 0.241 28.999 28.738 0.034 0.000 1.218 63 Q HN 0.164 nan 8.270 nan 0.000 0.434 64 V N 2.510 122.414 119.914 -0.016 0.000 2.334 64 V HA 0.144 4.264 4.120 -0.001 0.000 0.281 64 V C -0.138 175.933 176.094 -0.038 0.000 1.016 64 V CA -0.987 61.301 62.300 -0.020 0.000 0.832 64 V CB 1.275 33.089 31.823 -0.016 0.000 0.999 64 V HN 0.469 nan 8.190 nan 0.000 0.439 65 N N 4.865 123.543 118.700 -0.036 0.000 2.429 65 N HA -0.050 4.690 4.740 -0.001 0.000 0.271 65 N C 1.603 177.074 175.510 -0.066 0.000 1.272 65 N CA 0.199 53.224 53.050 -0.043 0.000 0.921 65 N CB 0.853 39.319 38.487 -0.035 0.000 1.128 65 N HN 0.794 nan 8.380 nan 0.000 0.481 66 E N 4.728 124.888 120.200 -0.067 0.000 2.187 66 E HA -0.297 4.052 4.350 -0.001 0.000 0.199 66 E C 0.473 177.021 176.600 -0.087 0.000 1.004 66 E CA 1.541 57.892 56.400 -0.083 0.000 0.813 66 E CB -0.299 29.363 29.700 -0.063 0.000 0.736 66 E HN 0.681 nan 8.360 nan 0.000 0.468 67 K N 0.286 120.646 120.400 -0.067 0.000 2.281 67 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 67 K C 2.024 178.574 176.600 -0.083 0.000 1.046 67 K CA 1.591 57.841 56.287 -0.061 0.000 0.938 67 K CB -0.224 32.249 32.500 -0.044 0.000 0.737 67 K HN 0.150 nan 8.250 nan 0.000 0.458 68 T N 1.304 115.793 114.554 -0.107 0.000 3.055 68 T HA 0.056 4.406 4.350 -0.001 0.000 0.265 68 T C 0.804 175.362 174.700 -0.237 0.000 1.111 68 T CA 0.401 62.420 62.100 -0.135 0.000 1.118 68 T CB -0.085 68.715 68.868 -0.113 0.000 0.909 68 T HN 0.094 nan 8.240 nan 0.000 0.501 69 I N 2.843 123.237 120.570 -0.293 0.000 2.452 69 I HA 0.165 4.334 4.170 -0.001 0.000 0.287 69 I C -2.240 173.734 176.117 -0.239 0.000 1.079 69 I CA -2.434 58.587 61.300 -0.466 0.000 1.387 69 I CB 0.667 38.410 38.000 -0.429 0.000 1.404 69 I HN -0.120 nan 8.210 nan 0.000 0.522 70 P HA -0.051 nan 4.420 nan 0.000 0.266 70 P C -0.820 176.519 177.300 0.066 0.000 1.193 70 P CA -0.076 62.980 63.100 -0.072 0.000 0.770 70 P CB 0.336 31.995 31.700 -0.068 0.000 0.836 71 D N 2.081 122.507 120.400 0.044 0.000 2.533 71 D HA -0.010 4.630 4.640 -0.001 0.000 0.236 71 D C 0.367 176.735 176.300 0.114 0.000 1.137 71 D CA 1.113 55.138 54.000 0.041 0.000 0.867 71 D CB 0.017 40.819 40.800 0.004 0.000 1.170 71 D HN 0.595 nan 8.370 nan 0.000 0.474 72 H N -1.729 117.343 119.070 0.005 0.000 2.985 72 H HA 0.387 4.943 4.556 -0.001 0.000 0.360 72 H C -0.492 174.877 175.328 0.068 0.000 1.221 72 H CA -0.835 55.235 56.048 0.037 0.000 1.121 72 H CB 1.552 31.337 29.762 0.038 0.000 1.854 72 H HN 0.022 nan 8.280 nan 0.000 0.551 73 D N 0.575 121.062 120.400 0.146 0.000 2.431 73 D HA 0.176 4.815 4.640 -0.001 0.000 0.227 73 D C 0.201 176.606 176.300 0.175 0.000 1.030 73 D CA 0.750 54.813 54.000 0.106 0.000 0.897 73 D CB 1.292 42.164 40.800 0.120 0.000 1.058 73 D HN 0.372 nan 8.370 nan 0.000 0.500 74 I N 1.607 122.356 120.570 0.297 0.000 2.465 74 I HA 0.291 4.461 4.170 -0.001 0.000 0.291 74 I C -0.877 175.466 176.117 0.377 0.000 1.014 74 I CA -0.811 60.664 61.300 0.291 0.000 1.093 74 I CB 2.989 41.140 38.000 0.252 0.000 1.267 74 I HN -0.207 nan 8.210 nan 0.000 0.431 75 L N 6.616 128.001 121.223 0.270 0.000 2.298 75 L HA 0.554 4.894 4.340 -0.001 0.000 0.284 75 L C -0.987 175.920 176.870 0.061 0.000 1.013 75 L CA -0.037 54.903 54.840 0.167 0.000 0.824 75 L CB 0.847 43.001 42.059 0.159 0.000 1.221 75 L HN 0.668 nan 8.230 nan 0.000 0.418 76 C N 4.693 123.968 119.300 -0.042 0.000 2.329 76 C HA 0.920 5.379 4.460 -0.001 0.000 0.329 76 C C 0.270 174.954 174.990 -0.511 0.000 1.275 76 C CA -0.518 58.263 59.018 -0.396 0.000 1.726 76 C CB 0.488 27.928 27.740 -0.499 0.000 2.291 76 C HN 0.908 nan 8.230 nan 0.000 0.514 77 A N 1.912 124.369 122.820 -0.606 0.000 2.466 77 A HA 0.673 4.993 4.320 -0.001 0.000 0.284 77 A C -0.165 177.320 177.584 -0.166 0.000 1.049 77 A CA -0.141 51.773 52.037 -0.205 0.000 0.760 77 A CB 0.530 19.624 19.000 0.157 0.000 1.274 77 A HN 1.156 nan 8.150 nan 0.000 0.412 78 G N 2.732 111.455 108.800 -0.128 0.000 3.963 78 G HA2 0.512 4.471 3.960 -0.001 0.000 0.315 78 G HA3 0.512 4.471 3.960 -0.001 0.000 0.315 78 G C 0.099 174.863 174.900 -0.226 0.000 1.254 78 G CA -0.477 44.580 45.100 -0.071 0.000 1.395 78 G HN 0.982 nan 8.290 nan 0.000 0.538 79 F N 0.874 120.548 119.950 -0.459 0.000 2.586 79 F HA 0.459 4.986 4.527 -0.001 0.000 0.344 79 F C -2.170 173.337 175.800 -0.489 0.000 1.188 79 F CA -3.211 54.269 58.000 -0.867 0.000 1.359 79 F CB -0.718 37.823 39.000 -0.766 0.000 1.129 79 F HN 0.039 nan 8.300 nan 0.000 0.609 80 P HA 0.002 nan 4.420 nan 0.000 0.266 80 P C 0.107 177.391 177.300 -0.027 0.000 1.186 80 P CA 0.192 63.226 63.100 -0.109 0.000 0.767 80 P CB 0.278 31.970 31.700 -0.014 0.000 0.820 81 C N 0.573 119.879 119.300 0.011 0.000 3.365 81 C HA 0.302 4.762 4.460 -0.001 0.000 0.266 81 C C 1.532 176.582 174.990 0.100 0.000 1.631 81 C CA -0.191 58.886 59.018 0.099 0.000 1.789 81 C CB -1.148 26.570 27.740 -0.038 0.000 3.088 81 C HN 0.394 nan 8.230 nan 0.000 0.547 82 Q N 2.534 122.371 119.800 0.061 0.000 2.124 82 Q HA 0.084 4.423 4.340 -0.001 0.000 0.202 82 Q C 2.332 178.276 176.000 -0.093 0.000 0.977 82 Q CA 2.242 58.053 55.803 0.013 0.000 0.850 82 Q CB -0.373 28.363 28.738 -0.003 0.000 0.901 82 Q HN 0.800 nan 8.270 nan 0.000 0.429 83 A N -1.048 121.639 122.820 -0.221 0.000 2.209 83 A HA 0.004 4.324 4.320 -0.001 0.000 0.212 83 A C 0.841 177.847 177.584 -0.963 0.000 1.158 83 A CA 0.781 52.468 52.037 -0.583 0.000 0.742 83 A CB -0.265 18.284 19.000 -0.752 0.000 0.790 83 A HN 0.392 nan 8.150 nan 0.000 0.472 84 F N -1.846 118.020 119.950 -0.139 0.000 2.876 84 F HA 0.265 4.792 4.527 -0.001 0.000 0.344 84 F C 1.203 176.961 175.800 -0.070 0.000 1.029 84 F CA -0.036 57.833 58.000 -0.217 0.000 1.154 84 F CB -0.157 38.752 39.000 -0.151 0.000 1.040 84 F HN 0.034 nan 8.300 nan 0.000 0.576 85 S N 1.750 117.512 115.700 0.103 0.000 2.563 85 S HA 0.032 4.502 4.470 -0.001 0.000 0.284 85 S C 1.402 176.039 174.600 0.062 0.000 1.331 85 S CA -0.348 57.897 58.200 0.076 0.000 1.047 85 S CB 0.424 63.656 63.200 0.053 0.000 0.859 85 S HN 0.401 nan 8.310 nan 0.000 0.514 86 I N 3.668 124.274 120.570 0.059 0.000 3.001 86 I HA -0.038 4.132 4.170 -0.001 0.000 0.268 86 I C 1.814 177.954 176.117 0.039 0.000 1.267 86 I CA 0.754 62.085 61.300 0.052 0.000 1.472 86 I CB -0.218 37.810 38.000 0.045 0.000 1.089 86 I HN 0.652 nan 8.210 nan 0.000 0.468 87 S N -0.086 115.637 115.700 0.038 0.000 2.593 87 S HA 0.241 4.711 4.470 -0.001 0.000 0.217 87 S C 0.637 175.253 174.600 0.025 0.000 0.966 87 S CA 0.308 58.529 58.200 0.035 0.000 0.914 87 S CB -0.093 63.133 63.200 0.044 0.000 0.776 87 S HN 0.621 nan 8.310 nan 0.000 0.523 88 G N 0.263 109.072 108.800 0.015 0.000 3.251 88 G HA2 0.483 4.443 3.960 -0.001 0.000 0.248 88 G HA3 0.483 4.443 3.960 -0.001 0.000 0.248 88 G C -1.450 173.444 174.900 -0.009 0.000 1.320 88 G CA -0.790 44.308 45.100 -0.004 0.000 0.982 88 G HN 0.238 nan 8.290 nan 0.000 0.575 89 K N 1.184 121.569 120.400 -0.025 0.000 2.250 89 K HA 0.174 4.493 4.320 -0.001 0.000 0.280 89 K C -0.149 176.430 176.600 -0.036 0.000 1.098 89 K CA -0.019 56.254 56.287 -0.023 0.000 0.916 89 K CB 1.316 33.800 32.500 -0.027 0.000 1.209 89 K HN 0.378 nan 8.250 nan 0.000 0.461 90 Q N 2.591 122.387 119.800 -0.006 0.000 2.683 90 Q HA -0.059 4.281 4.340 -0.001 0.000 0.199 90 Q C 0.163 176.181 176.000 0.031 0.000 1.057 90 Q CA 0.392 56.206 55.803 0.019 0.000 0.959 90 Q CB -0.230 28.593 28.738 0.141 0.000 1.683 90 Q HN 0.308 nan 8.270 nan 0.000 0.423 91 K N 0.660 121.015 120.400 -0.076 0.000 2.611 91 K HA -0.035 4.285 4.320 -0.001 0.000 0.193 91 K C 1.188 177.728 176.600 -0.101 0.000 1.026 91 K CA 0.266 56.517 56.287 -0.060 0.000 1.063 91 K CB -0.207 32.259 32.500 -0.057 0.000 0.839 91 K HN 0.664 nan 8.250 nan 0.000 0.505 92 G N 1.852 110.497 108.800 -0.259 0.000 2.629 92 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.335 92 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.335 92 G C 0.523 175.234 174.900 -0.314 0.000 1.347 92 G CA 0.544 45.371 45.100 -0.454 0.000 0.979 92 G HN 0.277 nan 8.290 nan 0.000 0.534 93 F N 1.536 121.581 119.950 0.159 0.000 2.641 93 F HA 0.138 4.665 4.527 -0.001 0.000 0.298 93 F C 2.652 178.526 175.800 0.123 0.000 1.146 93 F CA 1.666 59.799 58.000 0.222 0.000 1.464 93 F CB -0.317 38.878 39.000 0.325 0.000 1.101 93 F HN 0.507 nan 8.300 nan 0.000 0.585 94 E N -0.769 119.548 120.200 0.195 0.000 2.371 94 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 94 E C 0.657 177.303 176.600 0.077 0.000 1.012 94 E CA 0.158 56.632 56.400 0.124 0.000 0.860 94 E CB 0.029 29.778 29.700 0.081 0.000 0.811 94 E HN 0.150 nan 8.360 nan 0.000 0.502 95 D N -0.060 120.363 120.400 0.040 0.000 2.304 95 D HA -0.005 4.635 4.640 -0.001 0.000 0.250 95 D C 0.935 177.273 176.300 0.063 0.000 1.107 95 D CA 0.028 54.034 54.000 0.009 0.000 0.885 95 D CB 1.328 42.079 40.800 -0.082 0.000 1.192 95 D HN -0.015 nan 8.370 nan 0.000 0.436 96 S N 3.611 119.349 115.700 0.064 0.000 2.440 96 S HA -0.213 4.257 4.470 -0.001 0.000 0.240 96 S C 1.208 175.878 174.600 0.116 0.000 1.014 96 S CA 0.890 59.147 58.200 0.094 0.000 0.980 96 S CB -0.061 63.192 63.200 0.089 0.000 0.775 96 S HN 0.494 nan 8.310 nan 0.000 0.499 97 R N 0.826 121.384 120.500 0.096 0.000 2.552 97 R HA 0.419 4.759 4.340 -0.001 0.000 0.314 97 R C 1.438 177.824 176.300 0.142 0.000 1.041 97 R CA 0.428 56.596 56.100 0.113 0.000 1.076 97 R CB 0.075 30.433 30.300 0.097 0.000 1.290 97 R HN 0.402 nan 8.270 nan 0.000 0.563 98 G N -0.431 108.477 108.800 0.181 0.000 3.192 98 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.239 98 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.239 98 G C 0.893 176.168 174.900 0.625 0.000 1.084 98 G CA 0.042 45.331 45.100 0.314 0.000 0.784 98 G HN 0.337 nan 8.290 nan 0.000 0.540 99 T N -1.048 113.782 114.554 0.461 0.000 3.069 99 T HA 0.219 4.569 4.350 -0.001 0.000 0.252 99 T C 2.018 176.897 174.700 0.297 0.000 1.053 99 T CA -0.291 62.115 62.100 0.509 0.000 0.964 99 T CB 0.113 69.229 68.868 0.412 0.000 1.005 99 T HN -0.053 nan 8.240 nan 0.000 0.532 100 L N 0.746 122.090 121.223 0.202 0.000 2.129 100 L HA 0.009 4.349 4.340 -0.001 0.000 0.212 100 L C 2.098 178.913 176.870 -0.093 0.000 1.087 100 L CA 1.559 56.461 54.840 0.103 0.000 0.757 100 L CB -1.613 40.502 42.059 0.092 0.000 0.896 100 L HN 0.364 nan 8.230 nan 0.000 0.434 101 F N 0.558 120.243 119.950 -0.440 0.000 2.161 101 F HA -0.266 4.261 4.527 -0.001 0.000 0.300 101 F C 2.218 177.639 175.800 -0.633 0.000 1.089 101 F CA 1.335 58.853 58.000 -0.802 0.000 1.282 101 F CB -0.488 37.916 39.000 -0.992 0.000 1.010 101 F HN -0.027 nan 8.300 nan 0.000 0.485 102 F N 0.888 120.660 119.950 -0.297 0.000 2.365 102 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 102 F C 2.072 177.685 175.800 -0.312 0.000 1.090 102 F CA 1.437 59.223 58.000 -0.358 0.000 1.408 102 F CB -1.204 37.700 39.000 -0.161 0.000 1.060 102 F HN 0.035 nan 8.300 nan 0.000 0.534 103 D N 0.208 120.524 120.400 -0.140 0.000 2.149 103 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 103 D C 2.400 178.585 176.300 -0.192 0.000 0.972 103 D CA 0.919 54.856 54.000 -0.104 0.000 0.835 103 D CB -0.102 40.680 40.800 -0.030 0.000 0.966 103 D HN 0.156 nan 8.370 nan 0.000 0.476 104 I N 0.989 121.376 120.570 -0.305 0.000 2.127 104 I HA -0.295 3.875 4.170 -0.001 0.000 0.241 104 I C 2.432 178.326 176.117 -0.372 0.000 1.075 104 I CA 1.049 62.157 61.300 -0.319 0.000 1.334 104 I CB -0.317 37.429 38.000 -0.423 0.000 1.040 104 I HN 0.006 nan 8.210 nan 0.000 0.405 105 A N 1.643 124.105 122.820 -0.597 0.000 1.948 105 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 105 A C 2.298 179.761 177.584 -0.201 0.000 1.177 105 A CA 2.162 53.941 52.037 -0.430 0.000 0.636 105 A CB -0.727 17.983 19.000 -0.483 0.000 0.815 105 A HN 0.583 nan 8.150 nan 0.000 0.449 106 R N -0.687 119.717 120.500 -0.159 0.000 2.153 106 R HA 0.205 4.545 4.340 -0.001 0.000 0.218 106 R C 1.738 177.993 176.300 -0.076 0.000 1.072 106 R CA 1.237 57.285 56.100 -0.088 0.000 0.990 106 R CB -0.546 29.717 30.300 -0.063 0.000 0.889 106 R HN 0.454 nan 8.270 nan 0.000 0.452 107 I N 1.213 121.726 120.570 -0.095 0.000 2.353 107 I HA -0.185 3.985 4.170 -0.001 0.000 0.248 107 I C 2.071 178.176 176.117 -0.020 0.000 1.119 107 I CA 0.813 62.078 61.300 -0.059 0.000 1.417 107 I CB -0.003 37.952 38.000 -0.076 0.000 1.078 107 I HN -0.016 nan 8.210 nan 0.000 0.421 108 V N 0.697 120.577 119.914 -0.057 0.000 2.307 108 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 108 V C 2.594 178.696 176.094 0.013 0.000 1.045 108 V CA 1.845 64.121 62.300 -0.040 0.000 1.024 108 V CB -0.782 30.950 31.823 -0.152 0.000 0.651 108 V HN 0.399 nan 8.190 nan 0.000 0.449 109 R N 0.040 120.537 120.500 -0.004 0.000 2.119 109 R HA -0.293 4.047 4.340 -0.001 0.000 0.246 109 R C 2.341 178.655 176.300 0.023 0.000 1.146 109 R CA 2.482 58.597 56.100 0.025 0.000 0.962 109 R CB -0.170 30.130 30.300 0.000 0.000 0.863 109 R HN 0.656 nan 8.270 nan 0.000 0.442 110 E N 0.220 120.422 120.200 0.004 0.000 2.021 110 E HA -0.109 4.241 4.350 -0.001 0.000 0.189 110 E C 1.615 178.215 176.600 -0.001 0.000 0.980 110 E CA 1.281 57.679 56.400 -0.002 0.000 0.803 110 E CB 0.119 29.810 29.700 -0.015 0.000 0.766 110 E HN 0.052 nan 8.360 nan 0.000 0.449 111 K N 0.739 121.142 120.400 0.005 0.000 2.296 111 K HA 0.005 4.325 4.320 -0.001 0.000 0.200 111 K C -0.031 176.525 176.600 -0.072 0.000 1.048 111 K CA 0.425 56.696 56.287 -0.027 0.000 0.966 111 K CB 0.086 32.618 32.500 0.053 0.000 0.754 111 K HN 0.086 nan 8.250 nan 0.000 0.466 112 K N 1.383 121.790 120.400 0.011 0.000 3.730 112 K HA -0.148 4.172 4.320 -0.001 0.000 0.276 112 K C -2.472 174.158 176.600 0.050 0.000 0.904 112 K CA 0.397 56.741 56.287 0.094 0.000 0.741 112 K CB -1.427 31.110 32.500 0.061 0.000 1.542 112 K HN 0.299 nan 8.250 nan 0.000 0.446 113 P HA 0.061 nan 4.420 nan 0.000 0.274 113 P C 0.641 178.048 177.300 0.178 0.000 1.231 113 P CA -0.269 62.805 63.100 -0.043 0.000 0.790 113 P CB 0.746 32.394 31.700 -0.088 0.000 0.951 114 K N 0.176 120.650 120.400 0.124 0.000 2.103 114 K HA -0.001 4.319 4.320 -0.001 0.000 0.207 114 K C 0.563 177.325 176.600 0.271 0.000 1.048 114 K CA 1.148 57.538 56.287 0.172 0.000 0.930 114 K CB -0.171 32.405 32.500 0.127 0.000 0.716 114 K HN 0.297 nan 8.250 nan 0.000 0.444 115 V N 1.094 121.122 119.914 0.189 0.000 2.789 115 V HA 0.291 4.411 4.120 -0.001 0.000 0.311 115 V C -0.696 175.420 176.094 0.036 0.000 1.073 115 V CA -1.015 61.318 62.300 0.054 0.000 0.921 115 V CB 2.275 34.058 31.823 -0.067 0.000 1.009 115 V HN -0.214 nan 8.190 nan 0.000 0.426 116 V N 4.491 124.368 119.914 -0.062 0.000 2.444 116 V HA 0.496 4.616 4.120 -0.001 0.000 0.294 116 V C -1.114 175.006 176.094 0.043 0.000 1.022 116 V CA -0.435 61.850 62.300 -0.024 0.000 0.850 116 V CB 1.719 33.461 31.823 -0.135 0.000 0.992 116 V HN 0.697 nan 8.190 nan 0.000 0.426 117 F N 6.776 126.688 119.950 -0.064 0.000 2.434 117 F HA 0.742 5.269 4.527 -0.001 0.000 0.355 117 F C -0.447 175.389 175.800 0.059 0.000 1.115 117 F CA -1.528 56.471 58.000 -0.001 0.000 1.010 117 F CB 1.362 40.390 39.000 0.047 0.000 1.234 117 F HN 0.402 nan 8.300 nan 0.000 0.439 118 M N 4.004 123.863 119.600 0.431 0.000 2.724 118 M HA 0.490 4.969 4.480 -0.001 0.000 0.310 118 M C -0.711 175.745 176.300 0.260 0.000 1.217 118 M CA -0.754 54.703 55.300 0.262 0.000 0.894 118 M CB 2.623 35.416 32.600 0.322 0.000 1.719 118 M HN 0.463 nan 8.290 nan 0.000 0.479 119 E N 1.491 121.716 120.200 0.042 0.000 2.366 119 E HA 0.505 4.855 4.350 -0.001 0.000 0.278 119 E C -2.134 174.127 176.600 -0.565 0.000 0.923 119 E CA -0.354 55.936 56.400 -0.183 0.000 0.761 119 E CB 2.595 32.296 29.700 0.001 0.000 1.231 119 E HN 0.827 nan 8.360 nan 0.000 0.443 120 N N 0.638 118.949 118.700 -0.649 0.000 3.387 120 N HA 0.226 4.966 4.740 -0.001 0.000 0.294 120 N C -1.008 174.217 175.510 -0.475 0.000 1.519 120 N CA 0.004 52.610 53.050 -0.740 0.000 0.875 120 N CB 1.452 39.183 38.487 -1.260 0.000 1.657 120 N HN 0.307 nan 8.380 nan 0.000 0.527 121 V N 0.292 120.012 119.914 -0.323 0.000 2.953 121 V HA 0.351 4.471 4.120 -0.001 0.000 0.304 121 V C 1.753 177.801 176.094 -0.078 0.000 1.073 121 V CA -0.264 61.941 62.300 -0.157 0.000 1.064 121 V CB 1.251 33.037 31.823 -0.063 0.000 1.047 121 V HN 0.864 nan 8.190 nan 0.000 0.478 122 K N 1.859 122.230 120.400 -0.049 0.000 2.160 122 K HA -0.262 4.058 4.320 -0.001 0.000 0.206 122 K C 1.628 178.256 176.600 0.046 0.000 1.047 122 K CA 2.442 58.726 56.287 -0.006 0.000 0.930 122 K CB -0.198 32.302 32.500 -0.001 0.000 0.720 122 K HN 0.888 nan 8.250 nan 0.000 0.450 123 N N -0.154 118.587 118.700 0.069 0.000 2.494 123 N HA -0.098 4.642 4.740 -0.001 0.000 0.182 123 N C 1.191 176.794 175.510 0.154 0.000 1.076 123 N CA 0.303 53.415 53.050 0.104 0.000 0.908 123 N CB -0.189 38.363 38.487 0.108 0.000 0.967 123 N HN 0.240 nan 8.380 nan 0.000 0.449 124 F N 0.551 120.474 119.950 -0.045 0.000 2.269 124 F HA 0.026 4.553 4.527 -0.001 0.000 0.301 124 F C 1.985 177.751 175.800 -0.056 0.000 1.082 124 F CA 1.072 58.992 58.000 -0.133 0.000 1.360 124 F CB -0.110 38.704 39.000 -0.311 0.000 1.041 124 F HN 0.106 nan 8.300 nan 0.000 0.512 125 A N -1.109 121.799 122.820 0.147 0.000 1.968 125 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 125 A C 2.230 179.832 177.584 0.030 0.000 1.169 125 A CA 1.698 53.788 52.037 0.089 0.000 0.638 125 A CB -0.762 18.294 19.000 0.094 0.000 0.812 125 A HN 0.362 nan 8.150 nan 0.000 0.446 126 S N -1.456 114.271 115.700 0.044 0.000 2.492 126 S HA 0.092 4.561 4.470 -0.001 0.000 0.218 126 S C 0.731 175.346 174.600 0.025 0.000 1.016 126 S CA -0.158 58.060 58.200 0.029 0.000 0.916 126 S CB -0.359 62.862 63.200 0.035 0.000 0.791 126 S HN 0.773 nan 8.310 nan 0.000 0.513 127 H N 3.090 122.126 119.070 -0.056 0.000 3.173 127 H HA -0.004 4.552 4.556 -0.001 0.000 0.311 127 H C 0.173 175.453 175.328 -0.081 0.000 0.972 127 H CA 1.085 57.099 56.048 -0.056 0.000 1.384 127 H CB -0.088 29.654 29.762 -0.033 0.000 1.349 127 H HN 0.018 nan 8.280 nan 0.000 0.582 128 D N 3.515 123.539 120.400 -0.627 0.000 2.686 128 D HA -0.268 4.371 4.640 -0.001 0.000 0.235 128 D C -0.617 175.568 176.300 -0.192 0.000 1.160 128 D CA 1.388 55.118 54.000 -0.450 0.000 0.645 128 D CB -1.398 39.097 40.800 -0.507 0.000 1.039 128 D HN 0.841 nan 8.370 nan 0.000 0.423 129 N N -1.215 117.407 118.700 -0.131 0.000 2.735 129 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 129 N C 1.055 176.535 175.510 -0.051 0.000 1.083 129 N CA 1.989 54.997 53.050 -0.069 0.000 0.703 129 N CB -1.559 36.895 38.487 -0.055 0.000 1.005 129 N HN 0.996 nan 8.380 nan 0.000 0.550 130 G N -0.281 108.485 108.800 -0.056 0.000 2.168 130 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.257 130 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.257 130 G C 0.764 175.635 174.900 -0.049 0.000 0.997 130 G CA 0.903 45.976 45.100 -0.045 0.000 0.708 130 G HN 0.700 nan 8.290 nan 0.000 0.520 131 N N -0.331 118.340 118.700 -0.048 0.000 2.270 131 N HA -0.116 4.623 4.740 -0.001 0.000 0.181 131 N C 2.576 178.094 175.510 0.013 0.000 1.016 131 N CA 1.875 54.920 53.050 -0.009 0.000 0.870 131 N CB -0.062 38.430 38.487 0.009 0.000 0.979 131 N HN 0.555 nan 8.380 nan 0.000 0.431 132 T N -0.340 114.185 114.554 -0.049 0.000 2.777 132 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 132 T C 1.904 176.443 174.700 -0.269 0.000 1.040 132 T CA 0.540 62.565 62.100 -0.126 0.000 1.141 132 T CB -0.461 68.116 68.868 -0.484 0.000 0.868 132 T HN 0.071 nan 8.240 nan 0.000 0.444 133 L N 1.660 122.676 121.223 -0.345 0.000 2.046 133 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 133 L C 2.628 179.414 176.870 -0.140 0.000 1.077 133 L CA 1.876 56.595 54.840 -0.201 0.000 0.747 133 L CB -0.959 41.071 42.059 -0.049 0.000 0.896 133 L HN 0.385 nan 8.230 nan 0.000 0.432 134 E N -1.066 119.080 120.200 -0.089 0.000 2.058 134 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 134 E C 2.134 178.690 176.600 -0.073 0.000 0.997 134 E CA 1.757 58.114 56.400 -0.072 0.000 0.801 134 E CB -0.052 29.635 29.700 -0.023 0.000 0.746 134 E HN 0.379 nan 8.360 nan 0.000 0.450 135 V N 0.378 120.293 119.914 0.002 0.000 2.332 135 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 135 V C 2.354 178.434 176.094 -0.022 0.000 1.055 135 V CA 1.454 63.793 62.300 0.065 0.000 1.038 135 V CB -0.183 31.786 31.823 0.242 0.000 0.651 135 V HN 0.221 nan 8.190 nan 0.000 0.450 136 V N -0.245 119.546 119.914 -0.204 0.000 2.427 136 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 136 V C 2.362 178.165 176.094 -0.486 0.000 1.051 136 V CA 2.220 64.234 62.300 -0.476 0.000 1.048 136 V CB -0.621 30.853 31.823 -0.582 0.000 0.666 136 V HN 0.561 nan 8.190 nan 0.000 0.456 137 K N 0.479 120.475 120.400 -0.672 0.000 1.984 137 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 137 K C 2.055 178.435 176.600 -0.366 0.000 1.046 137 K CA 1.867 57.581 56.287 -0.955 0.000 0.934 137 K CB -0.220 31.899 32.500 -0.634 0.000 0.717 137 K HN 0.401 nan 8.250 nan 0.000 0.438 138 N N 0.286 118.880 118.700 -0.177 0.000 2.205 138 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 138 N C 1.660 177.178 175.510 0.013 0.000 1.015 138 N CA 1.554 54.574 53.050 -0.049 0.000 0.862 138 N CB -0.591 37.886 38.487 -0.017 0.000 0.986 138 N HN 0.268 nan 8.380 nan 0.000 0.429 139 T N 1.385 115.970 114.554 0.051 0.000 2.812 139 T HA 0.021 4.371 4.350 -0.001 0.000 0.264 139 T C 1.921 176.701 174.700 0.133 0.000 1.042 139 T CA 0.724 62.911 62.100 0.145 0.000 1.140 139 T CB 0.015 69.081 68.868 0.330 0.000 0.870 139 T HN 0.081 nan 8.240 nan 0.000 0.445 140 M N 1.772 121.441 119.600 0.115 0.000 2.086 140 M HA -0.018 4.461 4.480 -0.001 0.000 0.261 140 M C 2.082 178.497 176.300 0.190 0.000 1.067 140 M CA 1.251 56.642 55.300 0.151 0.000 1.116 140 M CB -1.462 31.245 32.600 0.178 0.000 1.348 140 M HN 0.151 nan 8.290 nan 0.000 0.407 141 N N 0.548 119.319 118.700 0.118 0.000 2.149 141 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 141 N C 1.618 177.197 175.510 0.115 0.000 1.019 141 N CA 1.154 54.278 53.050 0.124 0.000 0.857 141 N CB -0.368 38.160 38.487 0.067 0.000 0.997 141 N HN 0.518 nan 8.380 nan 0.000 0.426 142 E N 0.373 120.630 120.200 0.096 0.000 2.268 142 E HA -0.054 4.296 4.350 -0.001 0.000 0.195 142 E C 1.002 177.663 176.600 0.101 0.000 0.995 142 E CA 0.389 56.837 56.400 0.081 0.000 0.836 142 E CB 0.094 29.832 29.700 0.063 0.000 0.763 142 E HN 0.331 nan 8.360 nan 0.000 0.491 143 L N 0.618 121.937 121.223 0.161 0.000 2.629 143 L HA 0.097 4.437 4.340 -0.001 0.000 0.230 143 L C -0.122 176.894 176.870 0.243 0.000 1.151 143 L CA -0.046 54.919 54.840 0.208 0.000 0.924 143 L CB 0.115 42.320 42.059 0.244 0.000 1.137 143 L HN 0.068 nan 8.230 nan 0.000 0.457 144 D N -0.568 119.920 120.400 0.147 0.000 2.767 144 D HA -0.222 4.417 4.640 -0.001 0.000 0.239 144 D C -0.955 175.257 176.300 -0.147 0.000 1.103 144 D CA 0.774 54.773 54.000 -0.000 0.000 0.710 144 D CB -1.057 39.692 40.800 -0.085 0.000 1.084 144 D HN 0.204 nan 8.370 nan 0.000 0.435 145 Y N -0.511 119.851 120.300 0.102 0.000 2.545 145 Y HA 0.527 5.077 4.550 -0.001 0.000 0.348 145 Y C 0.669 176.672 175.900 0.172 0.000 1.002 145 Y CA -0.594 57.592 58.100 0.143 0.000 1.039 145 Y CB 1.787 40.338 38.460 0.152 0.000 1.271 145 Y HN 0.014 nan 8.280 nan 0.000 0.467 146 S N 1.383 117.302 115.700 0.365 0.000 2.616 146 S HA 0.606 5.076 4.470 -0.001 0.000 0.277 146 S C -1.135 173.661 174.600 0.328 0.000 1.234 146 S CA -0.493 57.876 58.200 0.282 0.000 1.028 146 S CB 0.940 64.320 63.200 0.300 0.000 0.988 146 S HN 0.489 nan 8.310 nan 0.000 0.522 147 F N 2.943 122.886 119.950 -0.012 0.000 2.445 147 F HA 0.432 4.958 4.527 -0.001 0.000 0.348 147 F C -0.334 175.405 175.800 -0.101 0.000 1.125 147 F CA -0.566 57.447 58.000 0.022 0.000 0.983 147 F CB 0.940 39.977 39.000 0.062 0.000 1.198 147 F HN 0.710 nan 8.300 nan 0.000 0.436 148 H N 4.827 123.745 119.070 -0.253 0.000 2.466 148 H HA 0.829 5.385 4.556 -0.001 0.000 0.338 148 H C -0.864 174.368 175.328 -0.161 0.000 1.091 148 H CA -0.877 55.139 56.048 -0.052 0.000 1.207 148 H CB 1.789 31.629 29.762 0.130 0.000 1.466 148 H HN 0.734 nan 8.280 nan 0.000 0.493 149 A N 2.892 125.768 122.820 0.093 0.000 2.574 149 A HA 0.607 4.927 4.320 -0.001 0.000 0.297 149 A C -1.051 176.483 177.584 -0.084 0.000 1.062 149 A CA -0.759 51.284 52.037 0.010 0.000 0.686 149 A CB 2.538 21.425 19.000 -0.189 0.000 1.285 149 A HN 0.677 nan 8.150 nan 0.000 0.403 150 K N 0.918 121.141 120.400 -0.294 0.000 2.572 150 K HA 0.547 4.867 4.320 -0.001 0.000 0.263 150 K C -1.874 174.600 176.600 -0.211 0.000 0.932 150 K CA -0.538 55.520 56.287 -0.382 0.000 0.838 150 K CB 2.086 34.054 32.500 -0.885 0.000 1.366 150 K HN 0.569 nan 8.250 nan 0.000 0.425 151 V N 5.202 125.056 119.914 -0.100 0.000 2.432 151 V HA 0.345 4.464 4.120 -0.001 0.000 0.271 151 V C -0.343 175.764 176.094 0.021 0.000 1.046 151 V CA -0.339 61.949 62.300 -0.020 0.000 0.945 151 V CB 0.565 32.383 31.823 -0.008 0.000 0.992 151 V HN 0.541 nan 8.190 nan 0.000 0.471 152 L N 4.637 125.944 121.223 0.139 0.000 2.356 152 L HA 0.544 4.883 4.340 -0.001 0.000 0.277 152 L C -0.207 176.801 176.870 0.230 0.000 0.996 152 L CA -0.611 54.346 54.840 0.195 0.000 0.822 152 L CB 1.919 44.062 42.059 0.141 0.000 1.256 152 L HN 0.506 nan 8.230 nan 0.000 0.413 153 N N 1.658 120.473 118.700 0.191 0.000 2.422 153 N HA 0.307 5.047 4.740 -0.001 0.000 0.266 153 N C 0.732 176.348 175.510 0.177 0.000 1.007 153 N CA 0.042 53.171 53.050 0.131 0.000 0.941 153 N CB 2.022 40.538 38.487 0.047 0.000 1.115 153 N HN 0.733 nan 8.380 nan 0.000 0.492 154 A N 3.714 126.629 122.820 0.158 0.000 1.997 154 A HA -0.225 4.095 4.320 -0.001 0.000 0.221 154 A C 1.898 179.514 177.584 0.054 0.000 1.172 154 A CA 1.893 54.021 52.037 0.152 0.000 0.645 154 A CB -0.817 18.235 19.000 0.086 0.000 0.813 154 A HN 0.804 nan 8.150 nan 0.000 0.454 155 L N -2.703 118.503 121.223 -0.028 0.000 2.450 155 L HA 0.001 4.341 4.340 -0.001 0.000 0.224 155 L C 0.850 177.568 176.870 -0.253 0.000 1.149 155 L CA 2.088 56.855 54.840 -0.121 0.000 0.816 155 L CB -0.513 41.491 42.059 -0.091 0.000 0.932 155 L HN 0.112 nan 8.230 nan 0.000 0.449 156 D N -1.167 119.031 120.400 -0.338 0.000 2.339 156 D HA 0.029 4.669 4.640 -0.001 0.000 0.217 156 D C 0.210 175.671 176.300 -1.399 0.000 1.050 156 D CA 0.630 54.192 54.000 -0.730 0.000 0.856 156 D CB 0.204 40.579 40.800 -0.708 0.000 0.922 156 D HN 0.548 nan 8.370 nan 0.000 0.518 157 Y N -0.906 119.059 120.300 -0.557 0.000 2.715 157 Y HA 0.351 4.900 4.550 -0.001 0.000 0.255 157 Y C 1.585 177.315 175.900 -0.284 0.000 1.139 157 Y CA -0.304 57.412 58.100 -0.641 0.000 1.151 157 Y CB 1.187 39.558 38.460 -0.149 0.000 1.201 157 Y HN -0.032 nan 8.280 nan 0.000 0.556 158 G N 0.129 108.783 108.800 -0.242 0.000 2.213 158 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.236 158 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.236 158 G C -0.129 174.761 174.900 -0.016 0.000 0.991 158 G CA -0.215 44.915 45.100 0.050 0.000 0.629 158 G HN 0.132 nan 8.290 nan 0.000 0.517 159 I N 2.389 122.936 120.570 -0.038 0.000 2.359 159 I HA 0.335 4.505 4.170 -0.001 0.000 0.294 159 I C -1.955 174.107 176.117 -0.092 0.000 0.987 159 I CA -2.856 58.415 61.300 -0.049 0.000 1.225 159 I CB 1.369 39.363 38.000 -0.010 0.000 1.366 159 I HN -0.119 nan 8.210 nan 0.000 0.466 160 P HA 0.126 nan 4.420 nan 0.000 0.226 160 P C -0.474 176.791 177.300 -0.058 0.000 1.783 160 P CA 0.116 63.147 63.100 -0.116 0.000 0.980 160 P CB 0.280 31.909 31.700 -0.119 0.000 1.967 161 Q N 1.025 120.799 119.800 -0.044 0.000 2.353 161 Q HA 0.211 4.551 4.340 -0.001 0.000 0.275 161 Q C -0.861 175.129 176.000 -0.016 0.000 1.029 161 Q CA -0.741 55.047 55.803 -0.025 0.000 0.848 161 Q CB 2.301 31.030 28.738 -0.015 0.000 1.390 161 Q HN -0.011 nan 8.270 nan 0.000 0.401 162 K N 3.712 124.099 120.400 -0.020 0.000 2.751 162 K HA 0.176 4.495 4.320 -0.001 0.000 0.252 162 K C -0.497 176.101 176.600 -0.004 0.000 1.277 162 K CA -0.102 56.176 56.287 -0.015 0.000 1.226 162 K CB 0.157 32.639 32.500 -0.030 0.000 1.658 162 K HN 0.402 nan 8.250 nan 0.000 0.303 163 R N 2.522 123.030 120.500 0.014 0.000 2.233 163 R HA 0.099 4.439 4.340 -0.001 0.000 0.334 163 R C -0.982 175.338 176.300 0.034 0.000 1.037 163 R CA -0.318 55.795 56.100 0.020 0.000 0.920 163 R CB 0.540 30.858 30.300 0.031 0.000 1.137 163 R HN 0.338 nan 8.270 nan 0.000 0.492 164 E N 4.723 124.933 120.200 0.016 0.000 1.996 164 E HA 0.158 4.507 4.350 -0.001 0.000 0.280 164 E C -0.408 176.175 176.600 -0.028 0.000 1.092 164 E CA -0.431 55.980 56.400 0.017 0.000 0.862 164 E CB 0.762 30.468 29.700 0.010 0.000 1.066 164 E HN 0.274 nan 8.360 nan 0.000 0.396 165 R N 1.962 122.431 120.500 -0.051 0.000 2.873 165 R HA 0.521 4.861 4.340 -0.001 0.000 0.264 165 R C -0.232 175.855 176.300 -0.354 0.000 1.026 165 R CA -1.011 54.929 56.100 -0.268 0.000 1.002 165 R CB 1.635 31.655 30.300 -0.467 0.000 1.174 165 R HN 0.522 nan 8.270 nan 0.000 0.488 166 I N 1.307 121.613 120.570 -0.441 0.000 2.359 166 I HA 0.351 4.521 4.170 -0.001 0.000 0.294 166 I C -1.203 174.643 176.117 -0.452 0.000 0.987 166 I CA -0.758 60.369 61.300 -0.289 0.000 1.225 166 I CB 0.669 38.593 38.000 -0.127 0.000 1.366 166 I HN 0.408 nan 8.210 nan 0.000 0.466 167 Y N 7.127 127.429 120.300 0.003 0.000 2.341 167 Y HA 0.518 5.068 4.550 -0.001 0.000 0.338 167 Y C -0.329 175.663 175.900 0.153 0.000 0.965 167 Y CA -0.768 57.420 58.100 0.146 0.000 1.108 167 Y CB 1.863 40.490 38.460 0.278 0.000 1.180 167 Y HN 0.393 nan 8.280 nan 0.000 0.458 168 M N 5.551 125.312 119.600 0.268 0.000 2.078 168 M HA 0.474 4.953 4.480 -0.001 0.000 0.320 168 M C -1.355 174.985 176.300 0.067 0.000 0.969 168 M CA -0.375 54.961 55.300 0.059 0.000 0.929 168 M CB 1.219 33.846 32.600 0.045 0.000 1.504 168 M HN 0.382 nan 8.290 nan 0.000 0.419 169 I N 2.724 123.232 120.570 -0.102 0.000 2.339 169 I HA 0.408 4.578 4.170 -0.001 0.000 0.290 169 I C -0.595 175.306 176.117 -0.361 0.000 0.994 169 I CA -0.461 60.591 61.300 -0.414 0.000 1.191 169 I CB 1.242 38.683 38.000 -0.932 0.000 1.343 169 I HN 0.710 nan 8.210 nan 0.000 0.458 170 C N 6.572 125.676 119.300 -0.327 0.000 2.408 170 C HA 0.652 5.112 4.460 -0.001 0.000 0.321 170 C C -0.217 174.701 174.990 -0.119 0.000 1.245 170 C CA -0.578 58.408 59.018 -0.053 0.000 1.523 170 C CB 0.982 28.780 27.740 0.095 0.000 2.178 170 C HN 0.514 nan 8.230 nan 0.000 0.488 171 F N 1.477 121.594 119.950 0.278 0.000 2.495 171 F HA 0.524 5.050 4.527 -0.000 0.000 0.327 171 F C 0.802 176.708 175.800 0.176 0.000 1.103 171 F CA -0.712 57.410 58.000 0.204 0.000 0.949 171 F CB 0.876 39.911 39.000 0.059 0.000 1.142 171 F HN 0.417 nan 8.300 nan 0.000 0.457 172 R N 2.006 122.605 120.500 0.164 0.000 2.522 172 R HA 0.001 4.341 4.340 -0.001 0.000 0.284 172 R C 1.060 177.277 176.300 -0.140 0.000 1.032 172 R CA -0.001 55.867 56.100 -0.387 0.000 1.049 172 R CB 0.381 30.509 30.300 -0.286 0.000 0.956 172 R HN 0.668 nan 8.270 nan 0.000 0.422 173 N N 2.598 121.185 118.700 -0.187 0.000 2.258 173 N HA -0.188 4.552 4.740 -0.001 0.000 0.187 173 N C 0.528 176.006 175.510 -0.053 0.000 1.012 173 N CA 1.310 54.321 53.050 -0.065 0.000 0.870 173 N CB 0.021 38.475 38.487 -0.055 0.000 0.977 173 N HN 0.539 nan 8.380 nan 0.000 0.434 174 D N 0.825 121.178 120.400 -0.079 0.000 2.103 174 D HA -0.139 4.501 4.640 -0.001 0.000 0.190 174 D C 1.556 177.829 176.300 -0.045 0.000 0.997 174 D CA 0.807 54.773 54.000 -0.057 0.000 0.833 174 D CB -0.603 40.161 40.800 -0.060 0.000 0.961 174 D HN 0.287 nan 8.370 nan 0.000 0.447 175 L N 1.185 122.381 121.223 -0.045 0.000 2.834 175 L HA -0.015 4.325 4.340 -0.001 0.000 0.252 175 L C -0.027 176.802 176.870 -0.069 0.000 1.152 175 L CA -0.047 54.761 54.840 -0.052 0.000 0.898 175 L CB -1.259 40.772 42.059 -0.046 0.000 1.078 175 L HN -0.027 nan 8.230 nan 0.000 0.439 176 N N 1.447 120.119 118.700 -0.047 0.000 2.782 176 N HA -0.209 4.531 4.740 -0.001 0.000 0.274 176 N C -0.044 175.424 175.510 -0.071 0.000 0.962 176 N CA 0.819 53.847 53.050 -0.037 0.000 0.848 176 N CB -0.655 37.817 38.487 -0.024 0.000 0.923 176 N HN 0.302 nan 8.380 nan 0.000 0.575 177 I N 1.131 121.613 120.570 -0.148 0.000 2.347 177 I HA 0.000 4.170 4.170 -0.001 0.000 0.294 177 I C 1.262 177.283 176.117 -0.161 0.000 1.090 177 I CA 0.512 61.633 61.300 -0.298 0.000 1.314 177 I CB 0.581 38.083 38.000 -0.830 0.000 1.423 177 I HN 0.208 nan 8.210 nan 0.000 0.503 178 Q N 4.752 124.508 119.800 -0.073 0.000 2.115 178 Q HA 0.136 4.476 4.340 -0.001 0.000 0.249 178 Q C 0.185 176.184 176.000 -0.003 0.000 0.830 178 Q CA -0.062 55.747 55.803 0.009 0.000 1.104 178 Q CB 0.446 29.204 28.738 0.035 0.000 1.207 178 Q HN 0.701 nan 8.270 nan 0.000 0.464 179 N N -0.506 118.157 118.700 -0.060 0.000 2.305 179 N HA 0.046 4.786 4.740 -0.001 0.000 0.248 179 N C -0.666 174.772 175.510 -0.119 0.000 1.290 179 N CA -0.410 52.582 53.050 -0.096 0.000 0.873 179 N CB -0.130 38.260 38.487 -0.162 0.000 1.261 179 N HN 0.008 nan 8.380 nan 0.000 0.504 180 F N 2.981 122.792 119.950 -0.231 0.000 2.418 180 F HA 0.421 4.948 4.527 -0.001 0.000 0.341 180 F C 0.171 175.845 175.800 -0.209 0.000 1.120 180 F CA -0.156 57.688 58.000 -0.261 0.000 1.232 180 F CB 0.903 39.713 39.000 -0.316 0.000 1.175 180 F HN 0.264 nan 8.300 nan 0.000 0.569 181 Q N 3.842 122.799 119.800 -1.405 0.000 2.472 181 Q HA 0.395 4.735 4.340 -0.001 0.000 0.281 181 Q C -2.065 173.242 176.000 -1.154 0.000 0.997 181 Q CA -0.902 54.377 55.803 -0.873 0.000 0.828 181 Q CB 1.569 30.068 28.738 -0.398 0.000 1.443 181 Q HN 0.528 nan 8.270 nan 0.000 0.390 182 F N 2.436 122.118 119.950 -0.448 0.000 2.384 182 F HA 0.391 4.918 4.527 -0.000 0.000 0.338 182 F C -1.679 174.026 175.800 -0.158 0.000 1.103 182 F CA -1.869 55.977 58.000 -0.257 0.000 1.157 182 F CB 0.679 39.640 39.000 -0.066 0.000 1.167 182 F HN 0.400 nan 8.300 nan 0.000 0.529 183 P HA -0.097 nan 4.420 nan 0.000 0.263 183 P C -0.620 176.795 177.300 0.191 0.000 1.175 183 P CA -0.035 63.107 63.100 0.070 0.000 0.761 183 P CB 0.519 32.243 31.700 0.039 0.000 0.794 184 K N 3.929 124.384 120.400 0.093 0.000 2.326 184 K HA 0.289 4.609 4.320 -0.001 0.000 0.275 184 K C -1.963 174.664 176.600 0.046 0.000 1.018 184 K CA -1.603 54.722 56.287 0.064 0.000 0.962 184 K CB -0.465 32.040 32.500 0.008 0.000 0.953 184 K HN 0.355 nan 8.250 nan 0.000 0.475 185 P HA 0.215 nan 4.420 nan 0.000 0.274 185 P C -0.822 176.355 177.300 -0.204 0.000 1.260 185 P CA -0.167 62.628 63.100 -0.508 0.000 0.793 185 P CB 0.341 31.797 31.700 -0.407 0.000 1.048 186 F N -3.546 116.179 119.950 -0.375 0.000 2.703 186 F HA 0.400 4.926 4.527 -0.001 0.000 0.308 186 F C -0.777 174.905 175.800 -0.197 0.000 1.126 186 F CA -1.374 56.484 58.000 -0.236 0.000 0.959 186 F CB 0.589 39.466 39.000 -0.205 0.000 1.297 186 F HN 0.039 nan 8.300 nan 0.000 0.441 187 E N 2.385 122.651 120.200 0.111 0.000 2.529 187 E HA 0.039 4.388 4.350 -0.001 0.000 0.259 187 E C -0.539 176.078 176.600 0.030 0.000 0.966 187 E CA -0.056 56.363 56.400 0.033 0.000 0.937 187 E CB 1.004 30.732 29.700 0.046 0.000 0.923 187 E HN 0.668 nan 8.360 nan 0.000 0.468 188 L N 4.058 125.234 121.223 -0.079 0.000 2.360 188 L HA 0.061 4.401 4.340 -0.001 0.000 0.276 188 L C 0.728 177.486 176.870 -0.187 0.000 1.121 188 L CA 0.405 55.137 54.840 -0.180 0.000 0.845 188 L CB 0.237 42.118 42.059 -0.297 0.000 1.143 188 L HN 0.332 nan 8.230 nan 0.000 0.452 189 N N 2.261 120.846 118.700 -0.192 0.000 2.159 189 N HA 0.164 4.903 4.740 -0.001 0.000 0.217 189 N C -0.780 174.629 175.510 -0.169 0.000 1.223 189 N CA 0.087 53.076 53.050 -0.102 0.000 0.896 189 N CB 0.809 39.299 38.487 0.005 0.000 1.064 189 N HN 0.605 nan 8.380 nan 0.000 0.518 190 T N 0.620 114.922 114.554 -0.420 0.000 2.881 190 T HA 0.539 4.889 4.350 -0.001 0.000 0.290 190 T C -0.755 173.604 174.700 -0.569 0.000 1.000 190 T CA -0.331 61.595 62.100 -0.290 0.000 0.978 190 T CB 1.274 70.061 68.868 -0.136 0.000 0.997 190 T HN -0.149 nan 8.240 nan 0.000 0.443 191 F N 0.371 120.312 119.950 -0.014 0.000 2.639 191 F HA 0.476 5.003 4.527 -0.001 0.000 0.339 191 F C 1.629 177.400 175.800 -0.048 0.000 1.071 191 F CA -1.197 56.788 58.000 -0.025 0.000 0.994 191 F CB 0.546 39.536 39.000 -0.015 0.000 1.341 191 F HN 0.274 nan 8.300 nan 0.000 0.498 192 V N 1.261 121.254 119.914 0.131 0.000 2.278 192 V HA -0.361 3.759 4.120 -0.001 0.000 0.251 192 V C 2.361 178.443 176.094 -0.019 0.000 1.062 192 V CA 2.608 64.890 62.300 -0.029 0.000 1.038 192 V CB -0.925 30.800 31.823 -0.162 0.000 0.646 192 V HN 0.849 nan 8.190 nan 0.000 0.447 193 K N 0.279 120.698 120.400 0.032 0.000 2.218 193 K HA -0.267 4.053 4.320 -0.001 0.000 0.205 193 K C 1.375 177.989 176.600 0.023 0.000 1.046 193 K CA 2.225 58.523 56.287 0.019 0.000 0.933 193 K CB -0.467 32.049 32.500 0.027 0.000 0.728 193 K HN 0.452 nan 8.250 nan 0.000 0.454 194 D N 0.818 121.248 120.400 0.050 0.000 2.317 194 D HA -0.008 4.632 4.640 -0.001 0.000 0.211 194 D C 1.762 178.066 176.300 0.007 0.000 0.966 194 D CA 0.778 54.801 54.000 0.038 0.000 0.876 194 D CB 0.150 40.987 40.800 0.063 0.000 0.927 194 D HN 0.337 nan 8.370 nan 0.000 0.519 195 L N -0.025 121.190 121.223 -0.013 0.000 2.556 195 L HA 0.186 4.526 4.340 -0.001 0.000 0.226 195 L C 0.858 177.705 176.870 -0.038 0.000 1.089 195 L CA -0.100 54.721 54.840 -0.030 0.000 0.864 195 L CB 0.094 42.123 42.059 -0.049 0.000 1.067 195 L HN -0.146 nan 8.230 nan 0.000 0.477 196 L N 1.386 122.584 121.223 -0.042 0.000 2.529 196 L HA -0.011 4.329 4.340 -0.001 0.000 0.287 196 L C 0.208 177.057 176.870 -0.035 0.000 1.241 196 L CA 0.170 54.985 54.840 -0.042 0.000 0.857 196 L CB 0.281 42.318 42.059 -0.037 0.000 1.113 196 L HN 0.090 nan 8.230 nan 0.000 0.504 197 L N 3.224 124.421 121.223 -0.044 0.000 2.456 197 L HA 0.323 4.663 4.340 -0.001 0.000 0.257 197 L C -1.922 174.920 176.870 -0.046 0.000 1.162 197 L CA -1.801 53.002 54.840 -0.062 0.000 0.808 197 L CB 0.549 42.533 42.059 -0.125 0.000 1.136 197 L HN 0.382 nan 8.230 nan 0.000 0.466 198 P HA 0.023 nan 4.420 nan 0.000 0.268 198 P C -0.291 176.995 177.300 -0.024 0.000 1.204 198 P CA -0.152 62.932 63.100 -0.026 0.000 0.768 198 P CB 0.514 32.200 31.700 -0.023 0.000 0.842 199 D N 1.030 121.423 120.400 -0.011 0.000 2.170 199 D HA -0.218 4.421 4.640 -0.001 0.000 0.193 199 D C 1.902 178.204 176.300 0.003 0.000 1.004 199 D CA 2.235 56.233 54.000 -0.003 0.000 0.860 199 D CB -0.642 40.161 40.800 0.004 0.000 0.931 199 D HN 0.431 nan 8.370 nan 0.000 0.448 200 S N 0.384 116.088 115.700 0.006 0.000 2.380 200 S HA -0.253 4.217 4.470 -0.001 0.000 0.229 200 S C 1.736 176.355 174.600 0.032 0.000 1.043 200 S CA 1.337 59.548 58.200 0.018 0.000 1.038 200 S CB -0.530 62.677 63.200 0.012 0.000 0.872 200 S HN 0.402 nan 8.310 nan 0.000 0.456 201 E N 0.359 120.564 120.200 0.008 0.000 2.358 201 E HA 0.081 4.431 4.350 -0.001 0.000 0.195 201 E C 1.638 178.265 176.600 0.044 0.000 1.010 201 E CA 0.655 57.063 56.400 0.012 0.000 0.856 201 E CB 0.027 29.685 29.700 -0.071 0.000 0.795 201 E HN 0.476 nan 8.360 nan 0.000 0.504 202 V N 0.716 120.626 119.914 -0.006 0.000 3.125 202 V HA -0.088 4.032 4.120 -0.001 0.000 0.249 202 V C 1.779 177.777 176.094 -0.160 0.000 1.113 202 V CA 0.484 62.734 62.300 -0.082 0.000 1.106 202 V CB -0.122 31.670 31.823 -0.052 0.000 0.768 202 V HN 0.152 nan 8.190 nan 0.000 0.468 203 E N 1.233 121.423 120.200 -0.017 0.000 2.330 203 E HA -0.394 3.956 4.350 -0.001 0.000 0.239 203 E C 1.769 178.373 176.600 0.006 0.000 1.097 203 E CA 2.626 59.038 56.400 0.020 0.000 1.031 203 E CB -0.423 29.326 29.700 0.082 0.000 0.885 203 E HN 1.018 nan 8.360 nan 0.000 0.479 204 H N -0.860 118.252 119.070 0.070 0.000 2.568 204 H HA 0.025 4.581 4.556 -0.001 0.000 0.281 204 H C 1.527 176.909 175.328 0.089 0.000 1.028 204 H CA 0.652 56.743 56.048 0.072 0.000 1.199 204 H CB -0.243 29.563 29.762 0.072 0.000 1.352 204 H HN 0.161 nan 8.280 nan 0.000 0.605 205 L N 0.134 121.226 121.223 -0.219 0.000 2.766 205 L HA 0.226 4.565 4.340 -0.001 0.000 0.242 205 L C 0.058 176.948 176.870 0.033 0.000 1.136 205 L CA -0.394 54.403 54.840 -0.071 0.000 0.933 205 L CB 0.812 42.814 42.059 -0.095 0.000 1.241 205 L HN 0.088 nan 8.230 nan 0.000 0.522 206 V N 1.790 121.720 119.914 0.028 0.000 2.673 206 V HA -0.001 4.119 4.120 -0.001 0.000 0.303 206 V C 0.258 176.392 176.094 0.067 0.000 1.046 206 V CA 0.585 62.925 62.300 0.067 0.000 1.126 206 V CB 1.194 33.046 31.823 0.049 0.000 0.934 206 V HN 0.115 nan 8.190 nan 0.000 0.487 207 I N 3.576 124.204 120.570 0.096 0.000 2.563 207 I HA 0.241 4.410 4.170 -0.001 0.000 0.276 207 I C -0.488 175.653 176.117 0.041 0.000 1.074 207 I CA -0.416 60.899 61.300 0.025 0.000 1.124 207 I CB 1.388 39.327 38.000 -0.102 0.000 1.225 207 I HN 0.585 nan 8.210 nan 0.000 0.482 208 D N 6.115 126.530 120.400 0.025 0.000 2.339 208 D HA 0.262 4.901 4.640 -0.001 0.000 0.256 208 D C -0.239 176.063 176.300 0.002 0.000 1.214 208 D CA 0.214 54.230 54.000 0.026 0.000 0.877 208 D CB 0.699 41.511 40.800 0.021 0.000 1.111 208 D HN 0.346 nan 8.370 nan 0.000 0.478 209 R N 3.351 123.855 120.500 0.007 0.000 2.621 209 R HA 0.265 4.605 4.340 -0.001 0.000 0.292 209 R C 0.907 177.207 176.300 0.000 0.000 0.969 209 R CA -0.820 55.272 56.100 -0.012 0.000 0.887 209 R CB 1.469 31.746 30.300 -0.039 0.000 1.180 209 R HN 0.340 nan 8.270 nan 0.000 0.450 210 K N 0.789 121.186 120.400 -0.006 0.000 2.288 210 K HA -0.105 4.215 4.320 -0.001 0.000 0.201 210 K C 0.526 177.124 176.600 -0.002 0.000 1.048 210 K CA 1.284 57.569 56.287 -0.002 0.000 0.956 210 K CB 0.241 32.738 32.500 -0.005 0.000 0.746 210 K HN 0.545 nan 8.250 nan 0.000 0.461 211 D N 0.657 121.055 120.400 -0.004 0.000 2.319 211 D HA -0.089 4.550 4.640 -0.001 0.000 0.230 211 D C 0.487 176.789 176.300 0.004 0.000 1.094 211 D CA -0.031 53.968 54.000 -0.003 0.000 0.856 211 D CB -0.395 40.401 40.800 -0.008 0.000 0.915 211 D HN 0.097 nan 8.370 nan 0.000 0.517 212 L N 1.605 122.835 121.223 0.012 0.000 2.623 212 L HA 0.071 4.410 4.340 -0.001 0.000 0.281 212 L C -0.762 176.110 176.870 0.002 0.000 1.150 212 L CA -0.207 54.645 54.840 0.020 0.000 0.965 212 L CB 0.170 42.249 42.059 0.032 0.000 1.303 212 L HN -0.202 nan 8.230 nan 0.000 0.467 213 V N 6.354 126.264 119.914 -0.006 0.000 2.348 213 V HA 0.229 4.348 4.120 -0.001 0.000 0.270 213 V C 0.637 176.715 176.094 -0.027 0.000 1.037 213 V CA -0.492 61.798 62.300 -0.015 0.000 0.872 213 V CB 1.219 33.032 31.823 -0.017 0.000 1.002 213 V HN 0.638 nan 8.190 nan 0.000 0.464 214 M N 4.701 124.285 119.600 -0.027 0.000 2.143 214 M HA 0.176 4.655 4.480 -0.001 0.000 0.348 214 M C 1.268 177.544 176.300 -0.039 0.000 1.375 214 M CA 0.091 55.368 55.300 -0.038 0.000 1.124 214 M CB 1.009 33.590 32.600 -0.031 0.000 1.669 214 M HN 0.848 nan 8.290 nan 0.000 0.469 215 T N -0.291 114.232 114.554 -0.052 0.000 3.065 215 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 215 T C 0.540 175.215 174.700 -0.042 0.000 1.099 215 T CA 0.090 62.162 62.100 -0.046 0.000 1.063 215 T CB 0.125 68.960 68.868 -0.054 0.000 0.948 215 T HN 0.554 nan 8.240 nan 0.000 0.506 216 N N 0.231 118.903 118.700 -0.047 0.000 2.484 216 N HA 0.256 4.996 4.740 -0.001 0.000 0.269 216 N C -1.988 173.501 175.510 -0.035 0.000 1.237 216 N CA -0.610 52.417 53.050 -0.038 0.000 0.838 216 N CB 2.182 40.645 38.487 -0.039 0.000 1.593 216 N HN 0.246 nan 8.380 nan 0.000 0.485 217 Q N 0.973 120.758 119.800 -0.026 0.000 2.235 217 Q HA 0.228 4.567 4.340 -0.001 0.000 0.250 217 Q C -0.586 175.401 176.000 -0.022 0.000 0.909 217 Q CA -0.499 55.290 55.803 -0.023 0.000 0.910 217 Q CB 0.939 29.666 28.738 -0.018 0.000 1.223 217 Q HN 0.601 nan 8.270 nan 0.000 0.432 218 E N 2.336 122.524 120.200 -0.021 0.000 2.459 218 E HA -0.011 4.339 4.350 -0.001 0.000 0.264 218 E C -0.707 175.881 176.600 -0.021 0.000 1.055 218 E CA 0.220 56.609 56.400 -0.018 0.000 0.957 218 E CB 0.326 30.017 29.700 -0.016 0.000 0.952 218 E HN 0.473 nan 8.360 nan 0.000 0.448 219 I N -0.179 120.376 120.570 -0.024 0.000 2.498 219 I HA 0.372 4.542 4.170 -0.001 0.000 0.301 219 I C 0.256 176.345 176.117 -0.047 0.000 0.984 219 I CA -0.678 60.602 61.300 -0.035 0.000 1.204 219 I CB 1.903 39.880 38.000 -0.039 0.000 1.362 219 I HN 0.573 nan 8.210 nan 0.000 0.471 220 E N 1.864 122.035 120.200 -0.049 0.000 2.075 220 E HA 0.031 4.381 4.350 -0.001 0.000 0.190 220 E C -0.012 176.541 176.600 -0.079 0.000 0.969 220 E CA 0.420 56.788 56.400 -0.053 0.000 0.815 220 E CB 0.178 29.854 29.700 -0.040 0.000 0.776 220 E HN 0.593 nan 8.360 nan 0.000 0.457 221 Q N 1.594 121.344 119.800 -0.084 0.000 2.243 221 Q HA 0.143 4.482 4.340 -0.001 0.000 0.252 221 Q C -0.290 175.595 176.000 -0.191 0.000 0.909 221 Q CA -0.132 55.602 55.803 -0.115 0.000 0.922 221 Q CB 1.326 30.017 28.738 -0.079 0.000 1.215 221 Q HN 0.181 nan 8.270 nan 0.000 0.427 222 T N -0.058 114.300 114.554 -0.327 0.000 2.916 222 T HA 0.383 4.732 4.350 -0.001 0.000 0.303 222 T C 0.010 174.429 174.700 -0.469 0.000 1.025 222 T CA -0.406 61.289 62.100 -0.675 0.000 1.142 222 T CB 0.429 68.493 68.868 -1.340 0.000 0.947 222 T HN 0.413 nan 8.240 nan 0.000 0.544 223 T N 3.927 118.289 114.554 -0.320 0.000 2.912 223 T HA 0.496 4.846 4.350 -0.001 0.000 0.299 223 T C -2.669 172.196 174.700 0.276 0.000 1.052 223 T CA -1.441 60.667 62.100 0.014 0.000 0.996 223 T CB 2.161 71.033 68.868 0.007 0.000 1.070 223 T HN 0.465 nan 8.240 nan 0.000 0.465 224 P HA 0.223 nan 4.420 nan 0.000 0.218 224 P C -0.792 176.578 177.300 0.117 0.000 1.793 224 P CA -0.305 62.938 63.100 0.240 0.000 0.941 224 P CB -0.557 31.214 31.700 0.119 0.000 1.919 225 K N -1.468 119.005 120.400 0.123 0.000 2.575 225 K HA 0.450 4.770 4.320 -0.001 0.000 0.279 225 K C -0.676 175.975 176.600 0.086 0.000 0.969 225 K CA -0.845 55.487 56.287 0.075 0.000 0.868 225 K CB 0.424 32.957 32.500 0.056 0.000 1.457 225 K HN -0.130 nan 8.250 nan 0.000 0.426 226 T N -0.712 113.878 114.554 0.060 0.000 2.743 226 T HA 0.269 4.619 4.350 -0.001 0.000 0.290 226 T C 0.463 175.270 174.700 0.177 0.000 0.908 226 T CA -0.682 61.462 62.100 0.073 0.000 1.092 226 T CB -0.178 68.647 68.868 -0.071 0.000 0.882 226 T HN 0.565 nan 8.240 nan 0.000 0.531 227 V N 2.370 122.408 119.914 0.207 0.000 2.348 227 V HA 0.495 4.615 4.120 -0.001 0.000 0.270 227 V C 0.495 176.704 176.094 0.193 0.000 1.037 227 V CA -1.253 61.144 62.300 0.162 0.000 0.872 227 V CB 0.451 32.324 31.823 0.082 0.000 1.002 227 V HN 0.971 nan 8.190 nan 0.000 0.464 228 R N 4.035 124.599 120.500 0.107 0.000 2.389 228 R HA 0.457 4.796 4.340 -0.001 0.000 0.295 228 R C 0.010 176.199 176.300 -0.184 0.000 1.075 228 R CA -0.340 55.629 56.100 -0.218 0.000 1.005 228 R CB 1.035 31.186 30.300 -0.248 0.000 0.987 228 R HN 0.948 nan 8.270 nan 0.000 0.452 229 L N 2.795 123.864 121.223 -0.257 0.000 2.433 229 L HA 0.372 4.712 4.340 -0.001 0.000 0.200 229 L C 1.161 177.932 176.870 -0.164 0.000 1.059 229 L CA 0.460 55.206 54.840 -0.157 0.000 0.835 229 L CB 0.313 42.300 42.059 -0.120 0.000 1.076 229 L HN 0.779 nan 8.230 nan 0.000 0.481 230 G N -0.455 108.209 108.800 -0.228 0.000 2.733 230 G HA2 0.614 4.573 3.960 -0.001 0.000 0.288 230 G HA3 0.614 4.573 3.960 -0.001 0.000 0.288 230 G C -1.843 172.947 174.900 -0.184 0.000 1.373 230 G CA -0.325 44.676 45.100 -0.165 0.000 0.895 230 G HN -0.067 nan 8.290 nan 0.000 0.479 231 I N -0.242 120.268 120.570 -0.100 0.000 2.730 231 I HA 0.750 4.920 4.170 -0.001 0.000 0.298 231 I C -1.297 174.817 176.117 -0.006 0.000 1.089 231 I CA -0.980 60.282 61.300 -0.064 0.000 1.041 231 I CB 2.233 40.201 38.000 -0.053 0.000 1.235 231 I HN 0.327 nan 8.210 nan 0.000 0.423 232 V N 6.182 126.116 119.914 0.033 0.000 2.823 232 V HA 0.775 4.895 4.120 -0.001 0.000 0.312 232 V C 0.691 176.797 176.094 0.020 0.000 1.072 232 V CA 0.564 62.893 62.300 0.048 0.000 0.937 232 V CB 1.256 33.147 31.823 0.113 0.000 1.013 232 V HN 1.157 nan 8.190 nan 0.000 0.430 233 G N 4.090 112.891 108.800 0.002 0.000 2.596 233 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.295 233 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.295 233 G C 0.611 175.509 174.900 -0.002 0.000 1.240 233 G CA 0.794 45.891 45.100 -0.005 0.000 0.985 233 G HN 0.724 nan 8.290 nan 0.000 0.555 234 K N 1.761 122.161 120.400 -0.001 0.000 2.444 234 K HA 0.361 4.680 4.320 -0.001 0.000 0.193 234 K C 1.637 178.237 176.600 0.000 0.000 1.024 234 K CA 0.840 57.126 56.287 -0.001 0.000 1.077 234 K CB 0.109 32.609 32.500 -0.000 0.000 0.833 234 K HN 1.958 nan 8.250 nan 0.000 0.517 235 G N 1.534 110.337 108.800 0.004 0.000 2.182 235 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 235 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 235 G C 0.349 175.257 174.900 0.014 0.000 1.042 235 G CA -0.113 44.989 45.100 0.003 0.000 0.775 235 G HN 0.478 nan 8.290 nan 0.000 0.501 236 G N -1.207 107.606 108.800 0.021 0.000 2.535 236 G HA2 0.528 4.487 3.960 -0.001 0.000 0.282 236 G HA3 0.528 4.487 3.960 -0.001 0.000 0.282 236 G C 0.312 175.238 174.900 0.044 0.000 1.350 236 G CA -0.398 44.719 45.100 0.028 0.000 1.039 236 G HN 0.563 nan 8.290 nan 0.000 0.509 237 Q N -0.583 119.244 119.800 0.047 0.000 2.269 237 Q HA 0.324 4.664 4.340 -0.001 0.000 0.300 237 Q C 1.265 177.307 176.000 0.068 0.000 1.070 237 Q CA 1.297 57.136 55.803 0.060 0.000 0.957 237 Q CB 0.585 29.354 28.738 0.052 0.000 1.131 237 Q HN 1.120 nan 8.270 nan 0.000 0.377 238 G N 2.462 111.319 108.800 0.095 0.000 2.217 238 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.246 238 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.246 238 G C 0.123 175.153 174.900 0.216 0.000 0.990 238 G CA 0.337 45.515 45.100 0.130 0.000 0.627 238 G HN 0.736 nan 8.290 nan 0.000 0.522 239 E N 0.515 120.809 120.200 0.158 0.000 2.939 239 E HA 0.399 4.749 4.350 -0.001 0.000 0.215 239 E C 0.306 176.972 176.600 0.109 0.000 1.025 239 E CA -0.633 55.886 56.400 0.197 0.000 1.259 239 E CB 0.382 30.135 29.700 0.088 0.000 1.228 239 E HN 0.565 nan 8.360 nan 0.000 0.443 240 R N 1.216 121.730 120.500 0.023 0.000 2.621 240 R HA 0.587 4.927 4.340 -0.001 0.000 0.292 240 R C -0.569 175.453 176.300 -0.464 0.000 0.969 240 R CA -0.797 55.177 56.100 -0.210 0.000 0.887 240 R CB 1.810 31.993 30.300 -0.195 0.000 1.180 240 R HN 0.060 nan 8.270 nan 0.000 0.450 241 I N 2.627 122.827 120.570 -0.616 0.000 2.404 241 I HA 0.403 4.572 4.170 -0.001 0.000 0.293 241 I C -0.732 174.900 176.117 -0.808 0.000 0.992 241 I CA -0.977 59.913 61.300 -0.683 0.000 1.149 241 I CB 0.954 38.679 38.000 -0.457 0.000 1.315 241 I HN 0.441 nan 8.210 nan 0.000 0.446 242 Y N 2.531 122.564 120.300 -0.445 0.000 2.587 242 Y HA 0.424 4.973 4.550 -0.001 0.000 0.337 242 Y C 0.624 176.494 175.900 -0.050 0.000 1.065 242 Y CA -0.792 57.168 58.100 -0.233 0.000 1.126 242 Y CB 1.758 40.079 38.460 -0.231 0.000 1.279 242 Y HN 0.504 nan 8.280 nan 0.000 0.489 243 S N -0.322 115.501 115.700 0.204 0.000 2.537 243 S HA 0.115 4.584 4.470 -0.001 0.000 0.275 243 S C 0.852 175.597 174.600 0.242 0.000 1.272 243 S CA -0.205 58.094 58.200 0.165 0.000 1.050 243 S CB 0.511 63.761 63.200 0.084 0.000 0.961 243 S HN 0.800 nan 8.310 nan 0.000 0.496 244 T N 2.196 116.856 114.554 0.176 0.000 3.163 244 T HA 0.112 4.462 4.350 -0.001 0.000 0.260 244 T C 1.333 176.070 174.700 0.062 0.000 1.156 244 T CA 0.335 62.497 62.100 0.104 0.000 1.072 244 T CB -0.242 68.654 68.868 0.046 0.000 0.937 244 T HN 0.553 nan 8.240 nan 0.000 0.528 245 R N 0.662 121.186 120.500 0.041 0.000 2.312 245 R HA 0.430 4.770 4.340 -0.001 0.000 0.205 245 R C 1.433 177.703 176.300 -0.052 0.000 0.904 245 R CA 0.249 56.312 56.100 -0.063 0.000 1.052 245 R CB -0.174 30.066 30.300 -0.099 0.000 1.014 245 R HN 0.537 nan 8.270 nan 0.000 0.503 246 G N -0.310 108.551 108.800 0.101 0.000 2.945 246 G HA2 0.434 4.394 3.960 -0.001 0.000 0.156 246 G HA3 0.434 4.394 3.960 -0.001 0.000 0.156 246 G C -0.448 174.605 174.900 0.254 0.000 1.375 246 G CA -0.412 44.794 45.100 0.176 0.000 1.039 246 G HN 0.205 nan 8.290 nan 0.000 0.586 247 I N -2.278 118.396 120.570 0.173 0.000 2.646 247 I HA 0.778 4.948 4.170 -0.001 0.000 0.299 247 I C 0.270 176.422 176.117 0.059 0.000 1.036 247 I CA -1.322 60.037 61.300 0.099 0.000 1.074 247 I CB 2.118 40.149 38.000 0.052 0.000 1.258 247 I HN 0.557 nan 8.210 nan 0.000 0.430 248 A N 6.164 128.993 122.820 0.016 0.000 2.531 248 A HA 0.409 4.729 4.320 -0.001 0.000 0.236 248 A C 0.366 177.940 177.584 -0.017 0.000 1.062 248 A CA -0.367 51.701 52.037 0.052 0.000 0.760 248 A CB -0.070 18.912 19.000 -0.031 0.000 0.995 248 A HN 0.810 nan 8.150 nan 0.000 0.501 249 I N -0.508 120.008 120.570 -0.090 0.000 3.079 249 I HA 0.311 4.480 4.170 -0.001 0.000 0.295 249 I C 0.462 176.540 176.117 -0.064 0.000 1.094 249 I CA -0.522 60.661 61.300 -0.195 0.000 1.295 249 I CB 0.100 37.859 38.000 -0.400 0.000 1.443 249 I HN 0.499 nan 8.210 nan 0.000 0.607 250 T N 5.374 119.897 114.554 -0.050 0.000 2.822 250 T HA 0.197 4.546 4.350 -0.001 0.000 0.288 250 T C 0.221 174.929 174.700 0.013 0.000 0.991 250 T CA -0.055 62.040 62.100 -0.008 0.000 1.176 250 T CB -0.373 68.493 68.868 -0.005 0.000 0.951 250 T HN 0.281 nan 8.240 nan 0.000 0.526 251 L N 3.729 124.974 121.223 0.037 0.000 2.397 251 L HA 0.397 4.737 4.340 -0.001 0.000 0.271 251 L C 0.948 177.849 176.870 0.051 0.000 1.148 251 L CA -0.525 54.350 54.840 0.058 0.000 0.825 251 L CB 0.472 42.586 42.059 0.091 0.000 1.117 251 L HN 0.691 nan 8.230 nan 0.000 0.456 252 S N 0.806 116.533 115.700 0.044 0.000 2.677 252 S HA 0.728 5.198 4.470 -0.001 0.000 0.304 252 S C 0.304 174.906 174.600 0.003 0.000 1.108 252 S CA -0.221 57.999 58.200 0.033 0.000 0.944 252 S CB 2.004 65.230 63.200 0.043 0.000 1.127 252 S HN 0.628 nan 8.310 nan 0.000 0.511 253 A N -0.343 122.444 122.820 -0.054 0.000 1.973 253 A HA 0.332 4.652 4.320 -0.001 0.000 0.210 253 A C 0.856 178.212 177.584 -0.379 0.000 1.200 253 A CA 0.220 52.109 52.037 -0.246 0.000 0.707 253 A CB -0.577 18.178 19.000 -0.409 0.000 0.862 253 A HN 0.800 nan 8.150 nan 0.000 0.461 254 Y N 0.289 120.610 120.300 0.036 0.000 2.531 254 Y HA 0.361 4.911 4.550 -0.001 0.000 0.249 254 Y C 1.614 177.525 175.900 0.018 0.000 1.168 254 Y CA -0.773 57.343 58.100 0.027 0.000 1.226 254 Y CB -0.213 38.262 38.460 0.026 0.000 1.177 254 Y HN 0.258 nan 8.280 nan 0.000 0.527 255 G N 0.510 109.380 108.800 0.118 0.000 2.562 255 G HA2 0.348 4.308 3.960 -0.001 0.000 0.233 255 G HA3 0.348 4.308 3.960 -0.001 0.000 0.233 255 G C 0.533 175.465 174.900 0.054 0.000 1.266 255 G CA 0.431 45.578 45.100 0.077 0.000 0.852 255 G HN 0.382 nan 8.290 nan 0.000 0.581 256 G N -1.278 107.549 108.800 0.045 0.000 3.209 256 G HA2 0.905 4.864 3.960 -0.001 0.000 0.236 256 G HA3 0.905 4.864 3.960 -0.001 0.000 0.236 256 G C 0.150 175.062 174.900 0.019 0.000 1.329 256 G CA -0.024 45.092 45.100 0.027 0.000 1.015 256 G HN 2.076 nan 8.290 nan 0.000 0.571 257 G N -1.780 107.022 108.800 0.003 0.000 2.619 257 G HA2 0.116 4.075 3.960 -0.001 0.000 0.686 257 G HA3 0.116 4.075 3.960 -0.001 0.000 0.686 257 G C 0.515 175.384 174.900 -0.052 0.000 1.256 257 G CA 0.172 45.270 45.100 -0.003 0.000 0.826 257 G HN 1.329 nan 8.290 nan 0.000 0.619 258 I N -0.287 120.202 120.570 -0.135 0.000 2.394 258 I HA 0.187 4.356 4.170 -0.001 0.000 0.251 258 I C 1.508 177.436 176.117 -0.315 0.000 1.136 258 I CA 1.207 62.330 61.300 -0.295 0.000 1.425 258 I CB -0.217 37.491 38.000 -0.487 0.000 1.079 258 I HN 0.385 nan 8.210 nan 0.000 0.425 259 F N 1.817 121.741 119.950 -0.043 0.000 2.980 259 F HA 0.516 5.042 4.527 -0.001 0.000 0.299 259 F C 1.089 176.839 175.800 -0.083 0.000 1.211 259 F CA -0.559 57.407 58.000 -0.056 0.000 1.328 259 F CB -1.221 37.751 39.000 -0.047 0.000 1.154 259 F HN -0.054 nan 8.300 nan 0.000 0.528 260 A N 0.789 123.618 122.820 0.015 0.000 2.587 260 A HA 0.108 4.428 4.320 -0.001 0.000 0.235 260 A C 1.453 178.961 177.584 -0.125 0.000 1.044 260 A CA 0.397 52.405 52.037 -0.048 0.000 0.754 260 A CB -0.052 18.902 19.000 -0.077 0.000 0.968 260 A HN 0.827 nan 8.150 nan 0.000 0.509 261 K N -0.737 119.625 120.400 -0.064 0.000 3.599 261 K HA -0.292 4.027 4.320 -0.001 0.000 0.317 261 K C 1.297 177.877 176.600 -0.034 0.000 0.781 261 K CA 2.563 58.811 56.287 -0.065 0.000 1.375 261 K CB -1.803 30.624 32.500 -0.121 0.000 1.412 261 K HN 1.129 nan 8.250 nan 0.000 0.455 262 T N -2.380 112.142 114.554 -0.053 0.000 2.990 262 T HA 0.417 4.767 4.350 -0.001 0.000 0.250 262 T C 0.909 175.684 174.700 0.125 0.000 1.041 262 T CA 0.877 63.011 62.100 0.056 0.000 1.010 262 T CB 0.896 69.805 68.868 0.068 0.000 1.003 262 T HN 0.945 nan 8.240 nan 0.000 0.499 263 G N -0.138 108.703 108.800 0.068 0.000 2.757 263 G HA2 0.329 4.289 3.960 -0.001 0.000 0.638 263 G HA3 0.329 4.289 3.960 -0.001 0.000 0.638 263 G C -0.140 174.643 174.900 -0.194 0.000 1.344 263 G CA -0.543 44.547 45.100 -0.016 0.000 0.855 263 G HN 1.123 nan 8.290 nan 0.000 0.537 264 G N -1.041 107.368 108.800 -0.651 0.000 2.513 264 G HA2 0.758 4.718 3.960 -0.001 0.000 0.317 264 G HA3 0.758 4.718 3.960 -0.001 0.000 0.317 264 G C -1.172 173.139 174.900 -0.981 0.000 1.277 264 G CA -0.589 43.847 45.100 -1.107 0.000 0.955 264 G HN 0.759 nan 8.290 nan 0.000 0.484 265 Y N 0.232 120.359 120.300 -0.288 0.000 2.524 265 Y HA 0.470 5.019 4.550 -0.001 0.000 0.344 265 Y C -0.056 175.774 175.900 -0.117 0.000 1.012 265 Y CA -0.981 57.042 58.100 -0.129 0.000 1.068 265 Y CB 2.609 41.046 38.460 -0.039 0.000 1.249 265 Y HN 0.441 nan 8.280 nan 0.000 0.468 266 L N 3.612 124.867 121.223 0.053 0.000 2.328 266 L HA 0.449 4.789 4.340 -0.001 0.000 0.280 266 L C -1.137 175.768 176.870 0.059 0.000 1.111 266 L CA -0.226 54.629 54.840 0.025 0.000 0.909 266 L CB -0.330 41.726 42.059 -0.005 0.000 1.277 266 L HN 0.419 nan 8.230 nan 0.000 0.433 267 V N 5.234 125.184 119.914 0.060 0.000 2.333 267 V HA 0.287 4.407 4.120 -0.001 0.000 0.274 267 V C 0.608 176.720 176.094 0.030 0.000 1.028 267 V CA -0.693 61.635 62.300 0.047 0.000 0.851 267 V CB 0.352 32.204 31.823 0.048 0.000 1.000 267 V HN 0.891 nan 8.190 nan 0.000 0.456 268 N N 4.405 123.118 118.700 0.021 0.000 2.696 268 N HA -0.245 4.495 4.740 -0.001 0.000 0.256 268 N C 1.195 176.715 175.510 0.015 0.000 1.031 268 N CA 0.357 53.416 53.050 0.015 0.000 0.730 268 N CB -0.752 37.743 38.487 0.012 0.000 0.894 268 N HN 1.300 nan 8.380 nan 0.000 0.544 269 G N -0.828 107.981 108.800 0.014 0.000 2.267 269 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.257 269 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.257 269 G C 0.101 175.014 174.900 0.021 0.000 0.998 269 G CA 1.036 46.144 45.100 0.014 0.000 0.620 269 G HN 0.476 nan 8.290 nan 0.000 0.529 270 K N 0.319 120.736 120.400 0.028 0.000 2.118 270 K HA 0.620 4.940 4.320 -0.001 0.000 0.254 270 K C -0.296 176.335 176.600 0.052 0.000 0.961 270 K CA -0.059 56.252 56.287 0.041 0.000 0.876 270 K CB 1.832 34.357 32.500 0.042 0.000 1.077 270 K HN 0.066 nan 8.250 nan 0.000 0.440 271 T N 2.332 116.933 114.554 0.079 0.000 2.756 271 T HA 0.437 4.787 4.350 -0.001 0.000 0.290 271 T C -1.027 173.795 174.700 0.203 0.000 0.985 271 T CA -0.681 61.479 62.100 0.101 0.000 0.955 271 T CB 0.118 69.076 68.868 0.149 0.000 0.930 271 T HN 0.748 nan 8.240 nan 0.000 0.451 272 R N 2.904 123.498 120.500 0.157 0.000 2.764 272 R HA 0.630 4.969 4.340 -0.001 0.000 0.270 272 R C -0.848 175.583 176.300 0.218 0.000 1.014 272 R CA -1.251 54.996 56.100 0.245 0.000 0.904 272 R CB 1.347 31.732 30.300 0.142 0.000 1.236 272 R HN 0.561 nan 8.270 nan 0.000 0.466 273 K N 1.307 121.890 120.400 0.304 0.000 2.209 273 K HA 0.437 4.757 4.320 -0.001 0.000 0.238 273 K C -0.552 176.186 176.600 0.231 0.000 1.028 273 K CA -0.893 55.557 56.287 0.271 0.000 0.935 273 K CB 0.755 33.409 32.500 0.257 0.000 1.162 273 K HN 0.379 nan 8.250 nan 0.000 0.485 274 L N 1.157 122.521 121.223 0.234 0.000 2.357 274 L HA 0.261 4.600 4.340 -0.001 0.000 0.273 274 L C 0.347 177.416 176.870 0.332 0.000 1.080 274 L CA -0.922 54.053 54.840 0.225 0.000 0.803 274 L CB 0.894 43.050 42.059 0.163 0.000 1.174 274 L HN 0.711 nan 8.230 nan 0.000 0.443 275 H N 3.681 122.846 119.070 0.158 0.000 2.607 275 H HA 0.122 4.678 4.556 -0.001 0.000 0.367 275 H C -1.923 173.451 175.328 0.078 0.000 1.181 275 H CA -0.916 55.215 56.048 0.137 0.000 1.402 275 H CB 1.307 31.109 29.762 0.066 0.000 1.474 275 H HN 0.273 nan 8.280 nan 0.000 0.596 276 P HA -0.169 nan 4.420 nan 0.000 0.216 276 P C 1.301 178.523 177.300 -0.130 0.000 1.150 276 P CA 1.547 64.440 63.100 -0.345 0.000 0.843 276 P CB 0.175 31.608 31.700 -0.444 0.000 0.787 277 R N 0.482 121.078 120.500 0.161 0.000 2.096 277 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 277 R C 1.967 178.266 176.300 -0.002 0.000 1.127 277 R CA 1.614 57.802 56.100 0.146 0.000 0.968 277 R CB -0.768 29.699 30.300 0.278 0.000 0.861 277 R HN 0.227 nan 8.270 nan 0.000 0.440 278 E N -1.106 119.125 120.200 0.052 0.000 2.208 278 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 278 E C 1.968 178.498 176.600 -0.117 0.000 0.988 278 E CA 1.085 57.469 56.400 -0.027 0.000 0.828 278 E CB -0.025 29.680 29.700 0.008 0.000 0.763 278 E HN 0.395 nan 8.360 nan 0.000 0.478 279 C N 0.876 120.068 119.300 -0.180 0.000 2.476 279 C HA -0.006 4.454 4.460 -0.001 0.000 0.278 279 C C 2.924 177.565 174.990 -0.581 0.000 1.274 279 C CA 0.650 59.495 59.018 -0.289 0.000 1.713 279 C CB -0.904 26.697 27.740 -0.230 0.000 2.039 279 C HN 0.526 nan 8.230 nan 0.000 0.484 280 A N 1.107 123.374 122.820 -0.921 0.000 1.892 280 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 280 A C 2.229 179.669 177.584 -0.239 0.000 1.188 280 A CA 1.810 53.338 52.037 -0.849 0.000 0.631 280 A CB -0.594 18.104 19.000 -0.502 0.000 0.822 280 A HN 0.679 nan 8.150 nan 0.000 0.447 281 R N -1.055 119.349 120.500 -0.160 0.000 2.096 281 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 281 R C 1.858 178.120 176.300 -0.064 0.000 1.127 281 R CA 1.320 57.380 56.100 -0.067 0.000 0.968 281 R CB -0.511 29.757 30.300 -0.053 0.000 0.861 281 R HN 0.368 nan 8.270 nan 0.000 0.440 282 V N 0.859 120.715 119.914 -0.097 0.000 3.078 282 V HA -0.124 3.995 4.120 -0.001 0.000 0.265 282 V C 1.742 177.816 176.094 -0.033 0.000 1.122 282 V CA 1.177 63.434 62.300 -0.072 0.000 1.141 282 V CB -0.106 31.665 31.823 -0.086 0.000 0.735 282 V HN 0.316 nan 8.190 nan 0.000 0.498 283 M N -0.933 118.659 119.600 -0.014 0.000 2.371 283 M HA 0.332 4.812 4.480 -0.001 0.000 0.246 283 M C 1.550 177.908 176.300 0.097 0.000 1.103 283 M CA 0.911 56.266 55.300 0.092 0.000 1.010 283 M CB 0.056 32.790 32.600 0.224 0.000 1.457 283 M HN 0.430 nan 8.290 nan 0.000 0.486 284 G N 0.907 109.732 108.800 0.041 0.000 2.149 284 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.235 284 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.235 284 G C -0.453 174.407 174.900 -0.066 0.000 1.018 284 G CA -0.222 44.863 45.100 -0.026 0.000 0.728 284 G HN 0.411 nan 8.290 nan 0.000 0.508 285 Y N 1.210 121.455 120.300 -0.092 0.000 2.299 285 Y HA 0.486 5.035 4.550 -0.001 0.000 0.326 285 Y C -1.173 174.712 175.900 -0.024 0.000 1.164 285 Y CA -1.868 56.184 58.100 -0.081 0.000 1.234 285 Y CB 1.185 39.570 38.460 -0.125 0.000 1.219 285 Y HN 0.062 nan 8.280 nan 0.000 0.497 286 P HA 0.057 nan 4.420 nan 0.000 0.271 286 P C -0.572 176.829 177.300 0.168 0.000 1.218 286 P CA -0.122 63.047 63.100 0.116 0.000 0.780 286 P CB 1.188 32.948 31.700 0.100 0.000 0.901 287 D N 0.147 120.612 120.400 0.109 0.000 2.351 287 D HA -0.127 4.513 4.640 -0.001 0.000 0.216 287 D C 1.727 178.094 176.300 0.111 0.000 0.968 287 D CA 1.260 55.322 54.000 0.104 0.000 0.899 287 D CB -0.223 40.612 40.800 0.058 0.000 0.907 287 D HN 0.358 nan 8.370 nan 0.000 0.514 288 S N -0.890 114.878 115.700 0.114 0.000 2.527 288 S HA -0.099 4.370 4.470 -0.001 0.000 0.222 288 S C 0.625 175.280 174.600 0.092 0.000 0.985 288 S CA -0.419 57.828 58.200 0.079 0.000 0.921 288 S CB -0.447 62.786 63.200 0.055 0.000 0.772 288 S HN 0.271 nan 8.310 nan 0.000 0.529 289 Y N 3.368 123.705 120.300 0.061 0.000 2.465 289 Y HA 0.310 4.859 4.550 -0.001 0.000 0.331 289 Y C 0.216 176.148 175.900 0.053 0.000 1.102 289 Y CA -0.465 57.679 58.100 0.074 0.000 1.358 289 Y CB 0.408 39.002 38.460 0.223 0.000 1.213 289 Y HN 0.044 nan 8.280 nan 0.000 0.525 290 K N 6.272 126.390 120.400 -0.470 0.000 2.316 290 K HA 0.310 4.630 4.320 -0.001 0.000 0.289 290 K C -0.640 175.829 176.600 -0.217 0.000 1.070 290 K CA -0.585 55.533 56.287 -0.283 0.000 0.928 290 K CB 0.501 32.819 32.500 -0.302 0.000 1.039 290 K HN 0.550 nan 8.250 nan 0.000 0.480 291 V N 0.578 120.521 119.914 0.048 0.000 2.834 291 V HA 0.157 4.277 4.120 -0.001 0.000 0.301 291 V C 0.545 176.661 176.094 0.037 0.000 1.066 291 V CA -0.774 61.612 62.300 0.144 0.000 1.052 291 V CB 1.080 33.042 31.823 0.232 0.000 1.021 291 V HN 0.734 nan 8.190 nan 0.000 0.480 292 H N 5.554 124.600 119.070 -0.041 0.000 2.871 292 H HA 0.166 4.722 4.556 -0.001 0.000 0.355 292 H C -1.516 173.782 175.328 -0.051 0.000 1.092 292 H CA -0.525 55.497 56.048 -0.044 0.000 1.420 292 H CB 1.874 31.610 29.762 -0.044 0.000 1.400 292 H HN 0.624 nan 8.280 nan 0.000 0.604 293 P HA -0.127 nan 4.420 nan 0.000 0.218 293 P C 0.532 177.830 177.300 -0.004 0.000 1.149 293 P CA 0.734 63.740 63.100 -0.157 0.000 0.817 293 P CB 0.194 31.757 31.700 -0.228 0.000 0.785 294 S N 0.419 116.232 115.700 0.189 0.000 2.405 294 S HA 0.173 4.642 4.470 -0.001 0.000 0.291 294 S C 1.459 176.066 174.600 0.011 0.000 1.137 294 S CA -0.043 58.215 58.200 0.097 0.000 1.061 294 S CB -0.313 62.923 63.200 0.059 0.000 1.001 294 S HN 0.244 nan 8.310 nan 0.000 0.507 295 T N 2.499 117.025 114.554 -0.046 0.000 2.778 295 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 295 T C 1.916 176.562 174.700 -0.090 0.000 1.050 295 T CA 1.876 63.886 62.100 -0.149 0.000 1.137 295 T CB -0.688 68.112 68.868 -0.114 0.000 0.860 295 T HN 0.565 nan 8.240 nan 0.000 0.468 296 S N 0.323 116.033 115.700 0.017 0.000 2.402 296 S HA -0.097 4.373 4.470 -0.001 0.000 0.229 296 S C 2.221 176.802 174.600 -0.032 0.000 1.021 296 S CA 0.699 58.944 58.200 0.074 0.000 0.974 296 S CB -0.416 62.792 63.200 0.014 0.000 0.800 296 S HN 0.460 nan 8.310 nan 0.000 0.484 297 Q N 0.349 120.047 119.800 -0.171 0.000 2.331 297 Q HA 0.248 4.587 4.340 -0.001 0.000 0.203 297 Q C 2.308 178.183 176.000 -0.207 0.000 0.944 297 Q CA 0.999 56.634 55.803 -0.280 0.000 0.892 297 Q CB -0.546 27.838 28.738 -0.591 0.000 0.983 297 Q HN 0.627 nan 8.270 nan 0.000 0.482 298 A N -0.095 122.631 122.820 -0.157 0.000 1.873 298 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 298 A C 1.746 179.280 177.584 -0.084 0.000 1.186 298 A CA 1.019 52.957 52.037 -0.165 0.000 0.616 298 A CB -0.734 18.174 19.000 -0.153 0.000 0.823 298 A HN 0.264 nan 8.150 nan 0.000 0.442 299 Y N 0.169 120.485 120.300 0.028 0.000 2.181 299 Y HA -0.178 4.372 4.550 -0.001 0.000 0.288 299 Y C 2.391 178.281 175.900 -0.016 0.000 1.146 299 Y CA 1.666 59.804 58.100 0.063 0.000 1.164 299 Y CB -0.393 38.087 38.460 0.033 0.000 0.982 299 Y HN 0.339 nan 8.280 nan 0.000 0.515 300 K N 0.300 120.736 120.400 0.060 0.000 2.057 300 K HA -0.260 4.059 4.320 -0.001 0.000 0.207 300 K C 2.017 178.551 176.600 -0.111 0.000 1.049 300 K CA 1.841 58.069 56.287 -0.097 0.000 0.931 300 K CB -0.149 32.246 32.500 -0.174 0.000 0.714 300 K HN 0.389 nan 8.250 nan 0.000 0.440 301 Q N -0.669 119.042 119.800 -0.147 0.000 2.061 301 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 301 Q C 1.944 177.797 176.000 -0.246 0.000 0.984 301 Q CA 1.874 57.540 55.803 -0.229 0.000 0.846 301 Q CB -0.106 28.414 28.738 -0.363 0.000 0.902 301 Q HN 0.272 nan 8.270 nan 0.000 0.421 302 F N -0.365 119.552 119.950 -0.054 0.000 2.325 302 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 302 F C 2.188 177.979 175.800 -0.014 0.000 1.090 302 F CA 0.989 58.946 58.000 -0.072 0.000 1.392 302 F CB -0.771 38.181 39.000 -0.080 0.000 1.053 302 F HN 0.112 nan 8.300 nan 0.000 0.521 303 G N 0.582 109.474 108.800 0.153 0.000 2.418 303 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.217 303 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.217 303 G C 1.137 176.064 174.900 0.045 0.000 1.158 303 G CA 1.092 46.243 45.100 0.085 0.000 0.771 303 G HN 0.456 nan 8.290 nan 0.000 0.545 304 N N -0.461 118.248 118.700 0.015 0.000 2.273 304 N HA 0.239 4.979 4.740 -0.001 0.000 0.231 304 N C 0.542 176.080 175.510 0.047 0.000 1.134 304 N CA 0.028 53.089 53.050 0.017 0.000 0.856 304 N CB 0.469 38.955 38.487 -0.001 0.000 1.068 304 N HN 0.156 nan 8.380 nan 0.000 0.510 305 S N -0.655 115.097 115.700 0.087 0.000 2.477 305 S HA 0.547 5.016 4.470 -0.001 0.000 0.261 305 S C -0.376 174.304 174.600 0.133 0.000 1.197 305 S CA -0.446 57.840 58.200 0.143 0.000 1.015 305 S CB 0.471 63.802 63.200 0.219 0.000 1.077 305 S HN 0.087 nan 8.310 nan 0.000 0.505 306 V N 0.888 120.899 119.914 0.162 0.000 2.971 306 V HA 0.547 4.667 4.120 -0.001 0.000 0.309 306 V C -1.196 174.930 176.094 0.052 0.000 1.130 306 V CA -0.751 61.588 62.300 0.065 0.000 0.964 306 V CB 1.995 33.789 31.823 -0.047 0.000 1.029 306 V HN 0.591 nan 8.190 nan 0.000 0.427 307 V N 8.164 128.097 119.914 0.032 0.000 2.364 307 V HA 0.106 4.226 4.120 -0.001 0.000 0.252 307 V C 1.738 177.762 176.094 -0.116 0.000 1.075 307 V CA -0.048 62.250 62.300 -0.004 0.000 1.033 307 V CB -0.099 31.741 31.823 0.028 0.000 1.116 307 V HN 0.775 nan 8.190 nan 0.000 0.488 308 I N 3.348 123.792 120.570 -0.210 0.000 2.093 308 I HA -0.355 3.815 4.170 -0.001 0.000 0.239 308 I C 2.330 178.291 176.117 -0.260 0.000 1.026 308 I CA 2.133 63.253 61.300 -0.300 0.000 1.295 308 I CB -1.153 36.610 38.000 -0.394 0.000 1.007 308 I HN 0.706 nan 8.210 nan 0.000 0.401 309 N N 0.546 119.115 118.700 -0.219 0.000 2.111 309 N HA -0.205 4.535 4.740 -0.001 0.000 0.197 309 N C 1.860 177.180 175.510 -0.318 0.000 1.011 309 N CA 1.766 54.656 53.050 -0.266 0.000 0.880 309 N CB -0.258 38.168 38.487 -0.101 0.000 1.031 309 N HN 0.253 nan 8.380 nan 0.000 0.444 310 V N 1.366 121.173 119.914 -0.178 0.000 2.295 310 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 310 V C 2.251 178.187 176.094 -0.263 0.000 1.049 310 V CA 1.335 63.498 62.300 -0.229 0.000 1.024 310 V CB -0.490 31.165 31.823 -0.280 0.000 0.648 310 V HN 0.200 nan 8.190 nan 0.000 0.447 311 L N -0.272 120.800 121.223 -0.252 0.000 2.191 311 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 311 L C 2.493 179.311 176.870 -0.087 0.000 1.103 311 L CA 1.650 56.392 54.840 -0.163 0.000 0.769 311 L CB -1.041 40.791 42.059 -0.378 0.000 0.908 311 L HN 0.406 nan 8.230 nan 0.000 0.438 312 Q N -1.923 117.752 119.800 -0.208 0.000 2.020 312 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 312 Q C 2.261 178.206 176.000 -0.093 0.000 0.982 312 Q CA 1.798 57.482 55.803 -0.199 0.000 0.838 312 Q CB -0.297 28.222 28.738 -0.365 0.000 0.899 312 Q HN 0.404 nan 8.270 nan 0.000 0.423 313 Y N 0.821 121.107 120.300 -0.023 0.000 2.097 313 Y HA -0.247 4.303 4.550 -0.001 0.000 0.282 313 Y C 2.168 178.083 175.900 0.026 0.000 1.152 313 Y CA 1.012 59.108 58.100 -0.006 0.000 1.136 313 Y CB -0.631 37.806 38.460 -0.038 0.000 0.975 313 Y HN 0.115 nan 8.280 nan 0.000 0.498 314 I N -0.401 120.236 120.570 0.113 0.000 2.163 314 I HA -0.340 3.830 4.170 -0.001 0.000 0.243 314 I C 2.603 178.735 176.117 0.024 0.000 1.085 314 I CA 1.325 62.644 61.300 0.031 0.000 1.347 314 I CB -0.890 37.070 38.000 -0.066 0.000 1.044 314 I HN 0.185 nan 8.210 nan 0.000 0.408 315 A N 0.251 123.119 122.820 0.080 0.000 1.940 315 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 315 A C 2.310 179.946 177.584 0.086 0.000 1.176 315 A CA 1.618 53.706 52.037 0.084 0.000 0.631 315 A CB -1.055 18.028 19.000 0.138 0.000 0.814 315 A HN 0.537 nan 8.150 nan 0.000 0.446 316 Y N 1.334 121.652 120.300 0.029 0.000 2.114 316 Y HA -0.249 4.300 4.550 -0.001 0.000 0.284 316 Y C 2.146 178.073 175.900 0.045 0.000 1.143 316 Y CA 2.326 60.449 58.100 0.039 0.000 1.135 316 Y CB -0.257 38.238 38.460 0.058 0.000 0.980 316 Y HN 0.360 nan 8.280 nan 0.000 0.499 317 N N 0.406 119.225 118.700 0.199 0.000 2.309 317 N HA -0.157 4.582 4.740 -0.001 0.000 0.182 317 N C 1.873 177.504 175.510 0.202 0.000 1.018 317 N CA 1.584 54.690 53.050 0.094 0.000 0.876 317 N CB -0.377 38.064 38.487 -0.077 0.000 0.972 317 N HN 0.456 nan 8.380 nan 0.000 0.434 318 I N 0.199 120.916 120.570 0.245 0.000 2.226 318 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 318 I C 2.303 178.493 176.117 0.122 0.000 1.100 318 I CA 1.234 62.652 61.300 0.197 0.000 1.374 318 I CB -0.597 37.339 38.000 -0.106 0.000 1.057 318 I HN 0.178 nan 8.210 nan 0.000 0.413 319 G N 0.095 108.889 108.800 -0.010 0.000 2.421 319 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 319 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 319 G C 1.729 176.565 174.900 -0.107 0.000 1.171 319 G CA 0.965 46.018 45.100 -0.078 0.000 0.775 319 G HN 0.362 nan 8.290 nan 0.000 0.543 320 S N 1.090 116.676 115.700 -0.190 0.000 2.365 320 S HA -0.181 4.288 4.470 -0.001 0.000 0.221 320 S C 2.683 177.251 174.600 -0.053 0.000 1.037 320 S CA 1.651 59.762 58.200 -0.149 0.000 1.060 320 S CB -0.637 62.467 63.200 -0.161 0.000 0.974 320 S HN 0.375 nan 8.310 nan 0.000 0.427 321 S N 1.617 117.299 115.700 -0.030 0.000 2.392 321 S HA -0.106 4.364 4.470 -0.001 0.000 0.232 321 S C 1.756 176.317 174.600 -0.065 0.000 1.041 321 S CA 1.187 59.347 58.200 -0.065 0.000 1.026 321 S CB -0.531 62.591 63.200 -0.130 0.000 0.845 321 S HN 0.340 nan 8.310 nan 0.000 0.465 322 L N 1.152 122.356 121.223 -0.031 0.000 2.156 322 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 322 L C 1.587 178.454 176.870 -0.005 0.000 1.095 322 L CA 0.720 55.549 54.840 -0.018 0.000 0.770 322 L CB -0.391 41.689 42.059 0.034 0.000 0.914 322 L HN 0.245 nan 8.230 nan 0.000 0.439 323 N N -0.323 118.382 118.700 0.008 0.000 2.398 323 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 323 N C -0.036 175.517 175.510 0.072 0.000 1.122 323 N CA 0.262 53.321 53.050 0.015 0.000 0.866 323 N CB 0.209 38.694 38.487 -0.003 0.000 0.970 323 N HN 0.086 nan 8.380 nan 0.000 0.462 324 F N 2.103 121.998 119.950 -0.091 0.000 2.384 324 F HA 0.243 4.770 4.527 -0.000 0.000 0.359 324 F C 0.062 175.801 175.800 -0.102 0.000 1.143 324 F CA -0.772 57.175 58.000 -0.088 0.000 1.216 324 F CB 0.088 39.037 39.000 -0.084 0.000 1.512 324 F HN -0.292 nan 8.300 nan 0.000 0.573 325 K N 6.511 126.714 120.400 -0.327 0.000 2.961 325 K HA 0.257 4.576 4.320 -0.001 0.000 0.187 325 K C -2.175 174.119 176.600 -0.510 0.000 1.110 325 K CA -1.432 54.633 56.287 -0.370 0.000 0.968 325 K CB 0.282 32.630 32.500 -0.252 0.000 1.287 325 K HN 0.392 nan 8.250 nan 0.000 0.578 326 P HA 0.008 nan 4.420 nan 0.000 0.274 326 P C -0.367 176.700 177.300 -0.388 0.000 1.260 326 P CA -0.114 62.676 63.100 -0.516 0.000 0.793 326 P CB 0.630 31.973 31.700 -0.595 0.000 1.048 327 Y N 0.000 120.204 120.300 -0.159 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.038 58.100 -0.104 0.000 1.940 327 Y CB 0.000 38.415 38.460 -0.074 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758