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 3lc7_1_Q DATA FIRST_RESID -2 DATA SEQUENCE HSGMAVKVAI NGFGRIGRLA FRRIQEVEGL EVVAVNDLTD DDMLAHLLKY DATA SEQUENCE DTMQGRFTGE VEVVDGGFRV NGKEVKSFSE PDASKLPWKD LNIDVVLECT DATA SEQUENCE GFYTDKDKAQ AHIEAGAKKV LISAPATGDL KTIVFNTNHQ ELDGSETVVS DATA SEQUENCE GASCTTNSLA PVAKVLNDDF GLVEGLMTTI HAYTGDQNTQ DAPHRKGDKR DATA SEQUENCE RARAAAENII PNSTGAAKAI GKVIPEIDGK LDGGAQRVPV ATGSLTELTV DATA SEQUENCE VLEKQDVTVE QVNEAMKNAS NESFGYTEDE IVSSDVVGMT YGSLFDATQT DATA SEQUENCE RVMSVGXRQL VKVAAWYDNE MSYTAQLVRT LAYLAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.315 175.328 -0.021 0.000 0.993 -2 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 -2 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 -1 S N -0.470 115.277 115.700 0.079 0.000 3.820 -1 S HA -0.235 4.234 4.470 -0.001 0.000 0.628 -1 S C 1.841 176.462 174.600 0.034 0.000 2.302 -1 S CA 1.278 59.502 58.200 0.041 0.000 3.868 -1 S CB -1.367 61.854 63.200 0.035 0.000 0.241 -1 S HN 0.628 nan 8.310 nan 0.000 0.946 0 G N 0.204 109.018 108.800 0.023 0.000 2.422 0 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.218 0 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.218 0 G C 1.223 176.127 174.900 0.007 0.000 1.146 0 G CA 1.737 46.845 45.100 0.013 0.000 0.769 0 G HN 0.482 nan 8.290 nan 0.000 0.547 1 M N 1.305 120.910 119.600 0.010 0.000 2.308 1 M HA -0.065 4.415 4.480 -0.001 0.000 0.257 1 M C 1.944 178.236 176.300 -0.014 0.000 1.070 1 M CA 1.383 56.677 55.300 -0.010 0.000 1.080 1 M CB -0.543 32.050 32.600 -0.011 0.000 1.274 1 M HN 0.245 nan 8.290 nan 0.000 0.434 2 A N -0.302 122.534 122.820 0.026 0.000 2.547 2 A HA 0.222 4.542 4.320 -0.001 0.000 0.233 2 A C -0.079 177.502 177.584 -0.006 0.000 1.067 2 A CA -0.403 51.656 52.037 0.036 0.000 0.763 2 A CB -0.165 18.891 19.000 0.094 0.000 1.007 2 A HN 0.229 nan 8.150 nan 0.000 0.506 3 V N 3.166 123.071 119.914 -0.015 0.000 2.397 3 V HA 0.068 4.187 4.120 -0.001 0.000 0.262 3 V C 0.281 176.348 176.094 -0.045 0.000 1.047 3 V CA 0.306 62.584 62.300 -0.036 0.000 1.003 3 V CB -0.142 31.654 31.823 -0.044 0.000 1.037 3 V HN 0.772 nan 8.190 nan 0.000 0.480 4 K N 4.393 124.758 120.400 -0.058 0.000 2.284 4 K HA 0.425 4.744 4.320 -0.001 0.000 0.287 4 K C -0.570 175.954 176.600 -0.126 0.000 1.081 4 K CA -0.070 56.170 56.287 -0.078 0.000 0.910 4 K CB 1.201 33.658 32.500 -0.071 0.000 1.088 4 K HN 0.456 nan 8.250 nan 0.000 0.478 5 V N 2.625 122.463 119.914 -0.128 0.000 2.427 5 V HA 0.583 4.703 4.120 -0.001 0.000 0.286 5 V C -0.078 175.897 176.094 -0.198 0.000 1.034 5 V CA -0.938 61.266 62.300 -0.160 0.000 0.893 5 V CB 1.433 33.189 31.823 -0.112 0.000 0.982 5 V HN 0.836 nan 8.190 nan 0.000 0.452 6 A N 6.079 128.698 122.820 -0.335 0.000 2.317 6 A HA 0.846 5.166 4.320 -0.001 0.000 0.327 6 A C -0.620 176.829 177.584 -0.225 0.000 1.178 6 A CA -0.578 51.216 52.037 -0.404 0.000 0.817 6 A CB 0.662 19.016 19.000 -1.078 0.000 1.189 6 A HN 0.773 nan 8.150 nan 0.000 0.489 7 I N 2.405 122.967 120.570 -0.013 0.000 2.330 7 I HA 0.198 4.368 4.170 -0.001 0.000 0.289 7 I C -0.302 175.937 176.117 0.202 0.000 1.001 7 I CA -0.564 60.810 61.300 0.123 0.000 1.193 7 I CB 1.538 39.718 38.000 0.300 0.000 1.345 7 I HN 0.660 nan 8.210 nan 0.000 0.461 8 N N 5.076 123.891 118.700 0.192 0.000 2.457 8 N HA 0.534 5.273 4.740 -0.001 0.000 0.250 8 N C -0.197 175.499 175.510 0.309 0.000 0.982 8 N CA 0.198 53.428 53.050 0.301 0.000 0.941 8 N CB 1.188 39.882 38.487 0.344 0.000 1.120 8 N HN 0.839 nan 8.380 nan 0.000 0.505 9 G N 3.067 112.067 108.800 0.333 0.000 3.081 9 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.603 9 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.603 9 G C -0.660 174.452 174.900 0.354 0.000 1.106 9 G CA -0.728 44.567 45.100 0.325 0.000 1.001 9 G HN 0.506 nan 8.290 nan 0.000 0.445 10 F N 3.752 123.784 119.950 0.136 0.000 2.894 10 F HA 0.513 5.040 4.527 -0.001 0.000 0.310 10 F C 1.286 177.126 175.800 0.066 0.000 1.204 10 F CA -0.172 57.882 58.000 0.090 0.000 1.290 10 F CB -0.080 38.955 39.000 0.057 0.000 1.317 10 F HN 0.632 nan 8.300 nan 0.000 0.545 11 G N 0.817 109.662 108.800 0.075 0.000 2.504 11 G HA2 0.105 4.064 3.960 -0.001 0.000 0.257 11 G HA3 0.105 4.064 3.960 -0.001 0.000 0.257 11 G C 1.133 175.983 174.900 -0.083 0.000 1.451 11 G CA -0.385 44.722 45.100 0.012 0.000 1.059 11 G HN 0.146 nan 8.290 nan 0.000 0.550 12 R N -0.767 119.714 120.500 -0.033 0.000 2.094 12 R HA -0.107 4.233 4.340 -0.001 0.000 0.239 12 R C 2.465 178.750 176.300 -0.024 0.000 1.137 12 R CA 1.026 57.102 56.100 -0.039 0.000 0.943 12 R CB -1.014 29.287 30.300 0.002 0.000 0.850 12 R HN 0.442 nan 8.270 nan 0.000 0.433 13 I N -0.018 120.574 120.570 0.036 0.000 2.202 13 I HA -0.114 4.056 4.170 -0.001 0.000 0.242 13 I C 2.475 178.626 176.117 0.058 0.000 1.091 13 I CA 1.556 62.912 61.300 0.092 0.000 1.368 13 I CB -1.935 36.166 38.000 0.168 0.000 1.058 13 I HN 0.219 nan 8.210 nan 0.000 0.410 14 G N 1.200 110.025 108.800 0.042 0.000 2.446 14 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 14 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 14 G C 1.890 176.721 174.900 -0.114 0.000 1.168 14 G CA 0.503 45.642 45.100 0.065 0.000 0.771 14 G HN 0.332 nan 8.290 nan 0.000 0.551 15 R N -0.144 120.063 120.500 -0.490 0.000 2.075 15 R HA 0.100 4.439 4.340 -0.001 0.000 0.232 15 R C 2.673 178.862 176.300 -0.184 0.000 1.126 15 R CA 0.856 56.539 56.100 -0.695 0.000 0.963 15 R CB -0.512 29.294 30.300 -0.824 0.000 0.858 15 R HN 0.340 nan 8.270 nan 0.000 0.435 16 L N 0.340 121.507 121.223 -0.093 0.000 2.046 16 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 16 L C 2.761 179.660 176.870 0.049 0.000 1.077 16 L CA 1.206 56.047 54.840 0.001 0.000 0.747 16 L CB -0.739 41.330 42.059 0.015 0.000 0.896 16 L HN 0.222 nan 8.230 nan 0.000 0.432 17 A N 0.162 123.018 122.820 0.060 0.000 1.883 17 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 17 A C 2.213 179.857 177.584 0.100 0.000 1.186 17 A CA 1.684 53.760 52.037 0.065 0.000 0.624 17 A CB -0.951 18.094 19.000 0.075 0.000 0.822 17 A HN 0.386 nan 8.150 nan 0.000 0.444 18 F N 0.545 120.520 119.950 0.043 0.000 2.091 18 F HA -0.259 4.268 4.527 -0.001 0.000 0.299 18 F C 2.525 178.354 175.800 0.048 0.000 1.103 18 F CA 2.242 60.298 58.000 0.093 0.000 1.228 18 F CB -0.163 38.974 39.000 0.229 0.000 0.984 18 F HN 0.131 nan 8.300 nan 0.000 0.477 19 R N -0.318 120.347 120.500 0.275 0.000 2.083 19 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 19 R C 2.343 178.708 176.300 0.108 0.000 1.137 19 R CA 1.345 57.583 56.100 0.230 0.000 0.951 19 R CB -0.422 30.006 30.300 0.213 0.000 0.851 19 R HN 0.137 nan 8.270 nan 0.000 0.434 20 R N 0.889 121.415 120.500 0.043 0.000 2.103 20 R HA -0.111 4.229 4.340 -0.001 0.000 0.242 20 R C 2.202 178.470 176.300 -0.054 0.000 1.142 20 R CA 1.438 57.531 56.100 -0.011 0.000 0.960 20 R CB -0.711 29.568 30.300 -0.035 0.000 0.858 20 R HN 0.304 nan 8.270 nan 0.000 0.439 21 I N 1.121 121.631 120.570 -0.100 0.000 2.226 21 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 21 I C 2.386 178.402 176.117 -0.168 0.000 1.100 21 I CA 1.119 62.325 61.300 -0.157 0.000 1.374 21 I CB -0.268 37.603 38.000 -0.215 0.000 1.057 21 I HN 0.086 nan 8.210 nan 0.000 0.413 22 Q N 0.506 120.195 119.800 -0.184 0.000 2.135 22 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 22 Q C 2.021 178.006 176.000 -0.023 0.000 0.981 22 Q CA 1.497 57.248 55.803 -0.087 0.000 0.856 22 Q CB -0.337 28.452 28.738 0.084 0.000 0.902 22 Q HN 0.595 nan 8.270 nan 0.000 0.425 23 E N -0.083 120.112 120.200 -0.008 0.000 2.001 23 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 23 E C 2.181 178.761 176.600 -0.033 0.000 0.994 23 E CA 1.113 57.504 56.400 -0.015 0.000 0.815 23 E CB 0.054 29.746 29.700 -0.013 0.000 0.770 23 E HN 0.062 nan 8.360 nan 0.000 0.453 24 V N 0.991 120.878 119.914 -0.046 0.000 2.317 24 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 24 V C 0.974 177.047 176.094 -0.035 0.000 1.065 24 V CA 1.376 63.647 62.300 -0.049 0.000 1.049 24 V CB -0.525 31.257 31.823 -0.068 0.000 0.651 24 V HN 0.418 nan 8.190 nan 0.000 0.450 25 E N -2.240 117.934 120.200 -0.043 0.000 6.260 25 E HA -0.297 4.052 4.350 -0.001 0.000 0.174 25 E C 1.034 177.642 176.600 0.013 0.000 1.475 25 E CA 1.335 57.718 56.400 -0.027 0.000 2.515 25 E CB -1.347 28.347 29.700 -0.011 0.000 1.897 25 E HN 0.815 nan 8.360 nan 0.000 0.457 26 G N -0.633 108.232 108.800 0.109 0.000 5.045 26 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.229 26 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.229 26 G C 0.657 175.640 174.900 0.138 0.000 1.440 26 G CA 1.251 46.439 45.100 0.147 0.000 0.936 26 G HN 1.105 nan 8.290 nan 0.000 0.690 27 L N 0.154 121.393 121.223 0.027 0.000 2.436 27 L HA 0.823 5.163 4.340 -0.001 0.000 0.265 27 L C -0.454 176.393 176.870 -0.037 0.000 1.168 27 L CA -0.516 54.319 54.840 -0.007 0.000 0.815 27 L CB 0.918 42.949 42.059 -0.047 0.000 1.109 27 L HN 0.344 nan 8.230 nan 0.000 0.462 28 E N 2.755 122.924 120.200 -0.051 0.000 2.199 28 E HA 0.313 4.662 4.350 -0.001 0.000 0.265 28 E C -0.975 175.561 176.600 -0.106 0.000 0.882 28 E CA -0.782 55.564 56.400 -0.090 0.000 0.759 28 E CB 2.648 32.314 29.700 -0.058 0.000 1.148 28 E HN 0.537 nan 8.360 nan 0.000 0.412 29 V N 3.735 123.558 119.914 -0.153 0.000 2.381 29 V HA -0.022 4.097 4.120 -0.001 0.000 0.257 29 V C 1.484 177.562 176.094 -0.026 0.000 1.057 29 V CA 0.063 62.316 62.300 -0.078 0.000 1.013 29 V CB 0.196 31.995 31.823 -0.040 0.000 1.069 29 V HN 0.614 nan 8.190 nan 0.000 0.484 30 V N 2.144 122.035 119.914 -0.038 0.000 3.174 30 V HA 0.584 4.704 4.120 -0.001 0.000 0.254 30 V C 0.823 176.917 176.094 -0.001 0.000 1.120 30 V CA 0.843 63.126 62.300 -0.028 0.000 1.114 30 V CB 0.004 31.813 31.823 -0.024 0.000 0.756 30 V HN 0.763 nan 8.190 nan 0.000 0.467 31 A N -0.383 122.449 122.820 0.021 0.000 2.475 31 A HA 0.827 5.146 4.320 -0.001 0.000 0.301 31 A C -1.139 176.513 177.584 0.114 0.000 1.059 31 A CA -0.475 51.636 52.037 0.123 0.000 0.710 31 A CB 2.353 21.555 19.000 0.337 0.000 1.288 31 A HN 0.320 nan 8.150 nan 0.000 0.408 32 V N 1.966 121.956 119.914 0.126 0.000 2.588 32 V HA 0.474 4.594 4.120 -0.001 0.000 0.304 32 V C -0.589 175.647 176.094 0.238 0.000 1.042 32 V CA -0.646 61.703 62.300 0.082 0.000 0.877 32 V CB 1.941 33.611 31.823 -0.254 0.000 0.996 32 V HN 0.952 nan 8.190 nan 0.000 0.425 33 N N 3.009 121.902 118.700 0.322 0.000 2.342 33 N HA 0.675 5.414 4.740 -0.001 0.000 0.293 33 N C -1.405 174.264 175.510 0.265 0.000 1.026 33 N CA -0.258 52.999 53.050 0.345 0.000 0.857 33 N CB 1.910 40.647 38.487 0.416 0.000 1.256 33 N HN 0.852 nan 8.380 nan 0.000 0.484 34 D N 1.264 121.791 120.400 0.212 0.000 2.683 34 D HA 0.265 4.904 4.640 -0.001 0.000 0.246 34 D C -1.498 174.889 176.300 0.146 0.000 1.238 34 D CA -0.522 53.596 54.000 0.197 0.000 0.759 34 D CB 0.912 41.842 40.800 0.216 0.000 1.349 34 D HN 0.335 nan 8.370 nan 0.000 0.426 35 L N 2.207 123.506 121.223 0.127 0.000 2.536 35 L HA 0.492 4.832 4.340 -0.001 0.000 0.242 35 L C 0.317 177.231 176.870 0.073 0.000 1.280 35 L CA 0.225 55.118 54.840 0.088 0.000 1.221 35 L CB 0.074 42.172 42.059 0.066 0.000 1.449 35 L HN 0.342 nan 8.230 nan 0.000 0.405 36 T N -1.527 113.068 114.554 0.069 0.000 2.749 36 T HA 0.279 4.629 4.350 -0.001 0.000 0.310 36 T C -1.601 173.120 174.700 0.035 0.000 1.496 36 T CA -0.826 61.305 62.100 0.051 0.000 1.006 36 T CB 1.252 70.157 68.868 0.061 0.000 1.457 36 T HN 0.466 nan 8.240 nan 0.000 0.497 37 D N 1.231 121.643 120.400 0.021 0.000 2.383 37 D HA 0.196 4.836 4.640 -0.001 0.000 0.248 37 D C 0.225 176.525 176.300 0.001 0.000 1.170 37 D CA -0.333 53.673 54.000 0.009 0.000 0.977 37 D CB 0.668 41.470 40.800 0.004 0.000 1.120 37 D HN 0.487 nan 8.370 nan 0.000 0.481 38 D N -0.217 120.186 120.400 0.004 0.000 2.178 38 D HA -0.152 4.487 4.640 -0.001 0.000 0.201 38 D C 1.311 177.588 176.300 -0.038 0.000 0.980 38 D CA 1.101 55.109 54.000 0.013 0.000 0.842 38 D CB -0.162 40.675 40.800 0.061 0.000 0.948 38 D HN 0.529 nan 8.370 nan 0.000 0.472 39 D N -0.491 119.900 120.400 -0.015 0.000 2.149 39 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 39 D C 1.936 178.235 176.300 -0.001 0.000 0.972 39 D CA 0.564 54.559 54.000 -0.009 0.000 0.835 39 D CB 0.070 40.869 40.800 -0.002 0.000 0.966 39 D HN -0.072 nan 8.370 nan 0.000 0.476 40 M N -0.146 119.452 119.600 -0.003 0.000 2.086 40 M HA -0.033 4.447 4.480 -0.001 0.000 0.261 40 M C 1.731 178.043 176.300 0.019 0.000 1.067 40 M CA 1.433 56.748 55.300 0.026 0.000 1.116 40 M CB -0.400 32.215 32.600 0.025 0.000 1.348 40 M HN 0.103 nan 8.290 nan 0.000 0.407 41 L N -0.535 120.652 121.223 -0.059 0.000 2.012 41 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 41 L C 2.541 179.217 176.870 -0.324 0.000 1.073 41 L CA 1.374 56.130 54.840 -0.140 0.000 0.748 41 L CB -1.282 40.580 42.059 -0.329 0.000 0.891 41 L HN 0.433 nan 8.230 nan 0.000 0.431 42 A N -0.797 121.756 122.820 -0.445 0.000 1.898 42 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 42 A C 2.102 179.568 177.584 -0.195 0.000 1.181 42 A CA 1.786 53.543 52.037 -0.467 0.000 0.620 42 A CB -0.815 18.006 19.000 -0.299 0.000 0.819 42 A HN 0.515 nan 8.150 nan 0.000 0.442 43 H N -0.032 118.966 119.070 -0.121 0.000 2.321 43 H HA 0.001 4.556 4.556 -0.001 0.000 0.300 43 H C 1.700 177.035 175.328 0.012 0.000 1.087 43 H CA 1.982 58.032 56.048 0.004 0.000 1.319 43 H CB -0.224 29.569 29.762 0.053 0.000 1.379 43 H HN 0.351 nan 8.280 nan 0.000 0.501 44 L N -0.253 120.974 121.223 0.006 0.000 2.275 44 L HA -0.106 4.233 4.340 -0.001 0.000 0.215 44 L C 2.236 178.995 176.870 -0.184 0.000 1.119 44 L CA 0.464 55.271 54.840 -0.055 0.000 0.790 44 L CB -0.257 41.800 42.059 -0.002 0.000 0.919 44 L HN 0.331 nan 8.230 nan 0.000 0.443 45 L N 0.044 121.113 121.223 -0.256 0.000 2.072 45 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 45 L C 2.434 179.096 176.870 -0.347 0.000 1.079 45 L CA 1.764 56.381 54.840 -0.372 0.000 0.752 45 L CB -0.453 41.316 42.059 -0.483 0.000 0.906 45 L HN 0.039 nan 8.230 nan 0.000 0.436 46 K N -1.680 118.505 120.400 -0.358 0.000 2.057 46 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 46 K C -0.384 175.830 176.600 -0.644 0.000 1.050 46 K CA 1.032 57.044 56.287 -0.457 0.000 0.935 46 K CB -0.028 32.100 32.500 -0.620 0.000 0.715 46 K HN 0.244 nan 8.250 nan 0.000 0.439 47 Y N 0.025 120.202 120.300 -0.205 0.000 2.393 47 Y HA 0.336 4.886 4.550 -0.000 0.000 0.341 47 Y C -0.700 175.133 175.900 -0.111 0.000 0.988 47 Y CA -1.495 56.510 58.100 -0.159 0.000 1.078 47 Y CB 1.723 40.034 38.460 -0.247 0.000 1.203 47 Y HN -0.094 nan 8.280 nan 0.000 0.453 48 D N 1.218 121.672 120.400 0.091 0.000 2.736 48 D HA 0.168 4.808 4.640 -0.001 0.000 0.243 48 D C 0.272 176.600 176.300 0.046 0.000 1.304 48 D CA -0.135 53.888 54.000 0.038 0.000 0.934 48 D CB 2.087 42.892 40.800 0.008 0.000 1.382 48 D HN 0.627 nan 8.370 nan 0.000 0.571 49 T N 2.911 117.487 114.554 0.037 0.000 2.635 49 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 49 T C 1.854 176.562 174.700 0.014 0.000 1.040 49 T CA 1.328 63.446 62.100 0.029 0.000 1.156 49 T CB 0.087 68.972 68.868 0.029 0.000 0.863 49 T HN 0.450 nan 8.240 nan 0.000 0.430 50 M N 0.454 120.053 119.600 -0.001 0.000 2.429 50 M HA 0.168 4.648 4.480 -0.001 0.000 0.265 50 M C 2.080 178.375 176.300 -0.009 0.000 1.120 50 M CA 1.072 56.363 55.300 -0.015 0.000 1.173 50 M CB -0.852 31.725 32.600 -0.039 0.000 1.343 50 M HN 0.140 nan 8.290 nan 0.000 0.464 51 Q N 0.452 120.252 119.800 -0.001 0.000 2.425 51 Q HA 0.339 4.679 4.340 -0.001 0.000 0.204 51 Q C 0.749 176.760 176.000 0.019 0.000 0.933 51 Q CA 0.578 56.385 55.803 0.006 0.000 0.939 51 Q CB 0.315 29.058 28.738 0.009 0.000 1.044 51 Q HN 0.591 nan 8.270 nan 0.000 0.513 52 G N 1.585 110.401 108.800 0.027 0.000 2.707 52 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 52 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 52 G C -0.972 173.958 174.900 0.049 0.000 1.315 52 G CA -0.907 44.215 45.100 0.036 0.000 0.832 52 G HN 0.223 nan 8.290 nan 0.000 0.573 53 R N -0.650 119.880 120.500 0.050 0.000 2.522 53 R HA 0.279 4.619 4.340 -0.001 0.000 0.284 53 R C 0.353 176.662 176.300 0.016 0.000 1.032 53 R CA -0.200 55.913 56.100 0.022 0.000 1.049 53 R CB 0.339 30.659 30.300 0.033 0.000 0.956 53 R HN 0.468 nan 8.270 nan 0.000 0.422 54 F N 3.240 123.094 119.950 -0.159 0.000 2.506 54 F HA 0.012 4.538 4.527 -0.001 0.000 0.371 54 F C 0.458 176.199 175.800 -0.099 0.000 1.078 54 F CA -0.203 57.730 58.000 -0.111 0.000 1.195 54 F CB 0.587 39.514 39.000 -0.122 0.000 1.099 54 F HN 0.464 nan 8.300 nan 0.000 0.548 55 T N 3.322 117.502 114.554 -0.622 0.000 2.771 55 T HA 0.715 5.065 4.350 -0.001 0.000 0.291 55 T C 0.077 174.311 174.700 -0.777 0.000 0.954 55 T CA 0.078 61.875 62.100 -0.504 0.000 1.045 55 T CB 0.745 69.427 68.868 -0.309 0.000 0.917 55 T HN 1.424 nan 8.240 nan 0.000 0.484 56 G N 1.719 110.277 108.800 -0.404 0.000 2.402 56 G HA2 0.080 4.040 3.960 -0.001 0.000 0.666 56 G HA3 0.080 4.040 3.960 -0.001 0.000 0.666 56 G C -1.185 173.730 174.900 0.026 0.000 1.402 56 G CA -1.159 43.800 45.100 -0.235 0.000 0.920 56 G HN 0.927 nan 8.290 nan 0.000 0.651 57 E N -0.334 119.919 120.200 0.089 0.000 2.223 57 E HA 0.471 4.821 4.350 -0.001 0.000 0.282 57 E C 0.019 176.733 176.600 0.190 0.000 1.046 57 E CA -0.450 56.019 56.400 0.115 0.000 0.857 57 E CB 1.084 30.829 29.700 0.074 0.000 1.055 57 E HN 0.435 nan 8.360 nan 0.000 0.409 58 V N 5.378 125.389 119.914 0.163 0.000 2.417 58 V HA 0.332 4.451 4.120 -0.001 0.000 0.291 58 V C -0.443 175.710 176.094 0.098 0.000 1.024 58 V CA -0.596 61.788 62.300 0.139 0.000 0.861 58 V CB 1.348 33.203 31.823 0.054 0.000 0.985 58 V HN 0.715 nan 8.190 nan 0.000 0.436 59 E N 3.510 123.781 120.200 0.118 0.000 2.331 59 E HA 0.652 5.002 4.350 -0.001 0.000 0.275 59 E C -1.670 174.999 176.600 0.116 0.000 0.895 59 E CA -1.028 55.428 56.400 0.094 0.000 0.753 59 E CB 2.328 32.073 29.700 0.076 0.000 1.216 59 E HN 0.238 nan 8.360 nan 0.000 0.434 60 V N 2.641 122.608 119.914 0.088 0.000 2.389 60 V HA 0.246 4.365 4.120 -0.001 0.000 0.264 60 V C 0.479 176.610 176.094 0.062 0.000 1.049 60 V CA -0.353 62.001 62.300 0.091 0.000 0.932 60 V CB 0.305 32.163 31.823 0.058 0.000 1.011 60 V HN 0.591 nan 8.190 nan 0.000 0.475 61 V N 1.695 121.644 119.914 0.059 0.000 3.234 61 V HA 0.623 4.742 4.120 -0.001 0.000 0.317 61 V C 1.080 177.174 176.094 0.000 0.000 1.147 61 V CA -0.430 61.883 62.300 0.022 0.000 1.037 61 V CB 1.701 33.529 31.823 0.009 0.000 1.148 61 V HN 0.575 nan 8.190 nan 0.000 0.455 62 D N 2.069 122.461 120.400 -0.013 0.000 2.212 62 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 62 D C 1.858 178.127 176.300 -0.052 0.000 1.004 62 D CA 2.838 56.824 54.000 -0.025 0.000 0.864 62 D CB -0.835 39.952 40.800 -0.021 0.000 1.027 62 D HN 0.926 nan 8.370 nan 0.000 0.455 63 G N -2.046 106.709 108.800 -0.075 0.000 2.708 63 G HA2 0.329 4.288 3.960 -0.001 0.000 0.210 63 G HA3 0.329 4.288 3.960 -0.001 0.000 0.210 63 G C 0.780 175.564 174.900 -0.194 0.000 1.141 63 G CA 1.016 46.037 45.100 -0.132 0.000 0.788 63 G HN 0.724 nan 8.290 nan 0.000 0.531 64 G N -0.520 108.201 108.800 -0.131 0.000 2.294 64 G HA2 0.400 4.359 3.960 -0.001 0.000 0.061 64 G HA3 0.400 4.359 3.960 -0.001 0.000 0.061 64 G C -0.768 174.165 174.900 0.056 0.000 0.835 64 G CA -0.127 44.906 45.100 -0.112 0.000 1.182 64 G HN 0.803 nan 8.290 nan 0.000 0.449 65 F N -0.324 119.562 119.950 -0.107 0.000 2.645 65 F HA 0.906 5.433 4.527 -0.000 0.000 0.310 65 F C -0.710 175.066 175.800 -0.040 0.000 1.102 65 F CA -1.496 56.458 58.000 -0.077 0.000 0.952 65 F CB 1.495 40.431 39.000 -0.107 0.000 1.326 65 F HN 0.395 nan 8.300 nan 0.000 0.456 66 R N 1.621 122.211 120.500 0.151 0.000 2.445 66 R HA 0.739 5.079 4.340 -0.001 0.000 0.308 66 R C -1.716 174.706 176.300 0.203 0.000 0.961 66 R CA -1.068 55.089 56.100 0.095 0.000 0.862 66 R CB 2.379 32.718 30.300 0.066 0.000 1.144 66 R HN 0.659 nan 8.270 nan 0.000 0.447 67 V N 3.691 123.732 119.914 0.213 0.000 2.378 67 V HA 0.161 4.280 4.120 -0.001 0.000 0.288 67 V C 0.083 176.305 176.094 0.213 0.000 1.016 67 V CA -0.923 61.555 62.300 0.296 0.000 0.840 67 V CB 1.238 33.340 31.823 0.465 0.000 0.994 67 V HN 0.931 nan 8.190 nan 0.000 0.431 68 N N 4.195 123.009 118.700 0.190 0.000 2.714 68 N HA -0.241 4.499 4.740 -0.001 0.000 0.252 68 N C 1.193 176.741 175.510 0.064 0.000 1.014 68 N CA 0.740 53.855 53.050 0.109 0.000 0.735 68 N CB -0.796 37.750 38.487 0.098 0.000 0.924 68 N HN 1.384 nan 8.380 nan 0.000 0.540 69 G N -0.953 107.883 108.800 0.060 0.000 2.304 69 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.252 69 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.252 69 G C 0.070 174.980 174.900 0.017 0.000 1.014 69 G CA 0.693 45.811 45.100 0.031 0.000 0.619 69 G HN 0.458 nan 8.290 nan 0.000 0.525 70 K N 1.515 121.928 120.400 0.022 0.000 2.276 70 K HA 0.387 4.707 4.320 -0.001 0.000 0.285 70 K C 0.181 176.770 176.600 -0.018 0.000 1.062 70 K CA -0.373 55.910 56.287 -0.006 0.000 0.918 70 K CB 1.343 33.833 32.500 -0.016 0.000 1.055 70 K HN 0.379 nan 8.250 nan 0.000 0.477 71 E N 2.654 122.824 120.200 -0.050 0.000 2.360 71 E HA 0.076 4.426 4.350 -0.001 0.000 0.269 71 E C -0.968 175.533 176.600 -0.165 0.000 1.022 71 E CA -0.289 56.050 56.400 -0.103 0.000 0.887 71 E CB 0.901 30.550 29.700 -0.085 0.000 0.990 71 E HN 0.186 nan 8.360 nan 0.000 0.426 72 V N 5.162 124.869 119.914 -0.346 0.000 2.448 72 V HA 0.236 4.355 4.120 -0.001 0.000 0.295 72 V C -0.150 175.630 176.094 -0.523 0.000 1.025 72 V CA -0.760 61.260 62.300 -0.467 0.000 0.859 72 V CB 1.696 33.045 31.823 -0.790 0.000 0.988 72 V HN 0.623 nan 8.190 nan 0.000 0.431 73 K N 2.802 123.022 120.400 -0.300 0.000 2.249 73 K HA 0.554 4.874 4.320 -0.001 0.000 0.280 73 K C 0.144 176.520 176.600 -0.374 0.000 1.033 73 K CA -0.057 56.044 56.287 -0.309 0.000 0.946 73 K CB 1.150 33.586 32.500 -0.107 0.000 1.005 73 K HN 0.886 nan 8.250 nan 0.000 0.469 74 S N 1.989 117.350 115.700 -0.566 0.000 2.568 74 S HA 0.720 5.190 4.470 -0.001 0.000 0.293 74 S C -0.877 173.263 174.600 -0.767 0.000 1.089 74 S CA -0.904 57.048 58.200 -0.413 0.000 0.945 74 S CB 0.824 63.933 63.200 -0.151 0.000 1.077 74 S HN 0.361 nan 8.310 nan 0.000 0.485 75 F N 0.008 119.985 119.950 0.045 0.000 2.601 75 F HA 0.576 5.102 4.527 -0.001 0.000 0.309 75 F C 0.236 176.056 175.800 0.032 0.000 1.089 75 F CA -0.774 57.243 58.000 0.029 0.000 0.940 75 F CB 2.663 41.671 39.000 0.014 0.000 1.273 75 F HN 0.571 nan 8.300 nan 0.000 0.450 76 S N 1.692 117.508 115.700 0.193 0.000 2.328 76 S HA 0.379 4.849 4.470 -0.001 0.000 0.204 76 S C -0.981 173.676 174.600 0.096 0.000 1.475 76 S CA -0.265 58.007 58.200 0.120 0.000 1.148 76 S CB 0.163 63.406 63.200 0.072 0.000 1.077 76 S HN 0.505 nan 8.310 nan 0.000 0.479 77 E N 3.527 123.783 120.200 0.093 0.000 2.373 77 E HA 0.369 4.719 4.350 -0.001 0.000 0.251 77 E C -1.950 174.670 176.600 0.032 0.000 0.923 77 E CA -1.881 54.540 56.400 0.036 0.000 0.798 77 E CB 1.151 30.840 29.700 -0.019 0.000 1.303 77 E HN 0.168 nan 8.360 nan 0.000 0.412 78 P HA -0.108 nan 4.420 nan 0.000 0.216 78 P C -0.151 177.166 177.300 0.028 0.000 1.150 78 P CA 0.851 63.952 63.100 0.003 0.000 0.837 78 P CB 0.313 31.990 31.700 -0.039 0.000 0.786 79 D N -0.900 119.499 120.400 -0.001 0.000 2.317 79 D HA 0.405 5.044 4.640 -0.001 0.000 0.234 79 D C 1.089 177.346 176.300 -0.072 0.000 1.112 79 D CA -0.414 53.589 54.000 0.005 0.000 0.840 79 D CB 0.849 41.633 40.800 -0.027 0.000 1.078 79 D HN -0.083 nan 8.370 nan 0.000 0.486 80 A N 2.708 125.474 122.820 -0.090 0.000 2.168 80 A HA -0.062 4.258 4.320 -0.001 0.000 0.215 80 A C 1.908 179.254 177.584 -0.396 0.000 1.152 80 A CA 1.134 52.978 52.037 -0.322 0.000 0.716 80 A CB -0.347 18.206 19.000 -0.746 0.000 0.794 80 A HN 0.563 nan 8.150 nan 0.000 0.465 81 S N -1.014 114.530 115.700 -0.260 0.000 2.528 81 S HA 0.065 4.534 4.470 -0.001 0.000 0.219 81 S C 1.402 175.861 174.600 -0.235 0.000 0.985 81 S CA 0.807 58.875 58.200 -0.220 0.000 0.914 81 S CB -0.034 63.096 63.200 -0.117 0.000 0.776 81 S HN 0.393 nan 8.310 nan 0.000 0.526 82 K N 0.876 121.125 120.400 -0.251 0.000 2.459 82 K HA 0.364 4.683 4.320 -0.001 0.000 0.193 82 K C 0.123 176.468 176.600 -0.424 0.000 1.030 82 K CA -0.063 56.067 56.287 -0.261 0.000 1.026 82 K CB -0.229 32.157 32.500 -0.190 0.000 0.809 82 K HN 0.430 nan 8.250 nan 0.000 0.504 83 L N 2.746 123.578 121.223 -0.650 0.000 2.453 83 L HA 0.099 4.438 4.340 -0.001 0.000 0.272 83 L C -1.701 174.537 176.870 -1.053 0.000 1.182 83 L CA -1.413 52.739 54.840 -1.146 0.000 0.858 83 L CB 0.438 41.375 42.059 -1.870 0.000 1.120 83 L HN -0.038 nan 8.230 nan 0.000 0.474 84 P HA -0.027 nan 4.420 nan 0.000 0.226 84 P C 0.523 177.833 177.300 0.016 0.000 1.758 84 P CA 0.155 63.018 63.100 -0.394 0.000 0.896 84 P CB -0.281 31.185 31.700 -0.391 0.000 1.784 85 W N 1.559 122.786 121.300 -0.121 0.000 2.402 85 W HA -0.132 4.527 4.660 -0.001 0.000 0.286 85 W C 2.272 178.765 176.519 -0.044 0.000 1.221 85 W CA -0.050 57.255 57.345 -0.067 0.000 1.257 85 W CB -0.175 29.266 29.460 -0.032 0.000 1.120 85 W HN 0.116 nan 8.180 nan 0.000 0.551 86 K N 0.649 121.160 120.400 0.184 0.000 2.001 86 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 86 K C 1.142 177.790 176.600 0.079 0.000 1.048 86 K CA 1.698 58.046 56.287 0.101 0.000 0.932 86 K CB -1.149 31.381 32.500 0.050 0.000 0.715 86 K HN 0.063 nan 8.250 nan 0.000 0.437 87 D N 1.540 121.978 120.400 0.064 0.000 2.123 87 D HA -0.099 4.541 4.640 -0.001 0.000 0.196 87 D C 2.117 178.463 176.300 0.077 0.000 0.992 87 D CA 1.151 55.184 54.000 0.056 0.000 0.833 87 D CB -0.074 40.751 40.800 0.041 0.000 0.954 87 D HN 0.277 nan 8.370 nan 0.000 0.455 88 L N 0.072 121.364 121.223 0.114 0.000 2.558 88 L HA 0.072 4.412 4.340 -0.001 0.000 0.225 88 L C 0.083 176.990 176.870 0.062 0.000 1.128 88 L CA -0.145 54.758 54.840 0.105 0.000 0.868 88 L CB -0.359 41.795 42.059 0.158 0.000 1.006 88 L HN -0.091 nan 8.230 nan 0.000 0.454 89 N N 1.629 120.367 118.700 0.063 0.000 2.686 89 N HA -0.177 4.563 4.740 -0.001 0.000 0.261 89 N C -0.070 175.433 175.510 -0.012 0.000 1.001 89 N CA 0.612 53.680 53.050 0.031 0.000 0.764 89 N CB -0.780 37.719 38.487 0.019 0.000 0.898 89 N HN 0.139 nan 8.380 nan 0.000 0.544 90 I N 0.683 121.229 120.570 -0.041 0.000 2.752 90 I HA -0.089 4.080 4.170 -0.001 0.000 0.289 90 I C 1.744 177.778 176.117 -0.137 0.000 1.197 90 I CA 0.491 61.689 61.300 -0.171 0.000 1.432 90 I CB 0.438 38.180 38.000 -0.431 0.000 1.359 90 I HN 0.210 nan 8.210 nan 0.000 0.571 91 D N 4.951 125.269 120.400 -0.137 0.000 2.202 91 D HA 0.052 4.691 4.640 -0.001 0.000 0.214 91 D C 0.182 176.408 176.300 -0.123 0.000 0.967 91 D CA 1.280 55.220 54.000 -0.100 0.000 0.871 91 D CB 0.651 41.405 40.800 -0.078 0.000 1.020 91 D HN 0.241 nan 8.370 nan 0.000 0.474 92 V N 1.760 121.576 119.914 -0.164 0.000 2.577 92 V HA 0.232 4.352 4.120 -0.001 0.000 0.303 92 V C -0.051 175.876 176.094 -0.278 0.000 1.042 92 V CA -0.788 61.409 62.300 -0.171 0.000 0.872 92 V CB 2.686 34.441 31.823 -0.113 0.000 0.998 92 V HN -0.210 nan 8.190 nan 0.000 0.423 93 V N 5.793 125.500 119.914 -0.344 0.000 2.432 93 V HA 0.264 4.383 4.120 -0.001 0.000 0.271 93 V C 0.299 176.235 176.094 -0.264 0.000 1.046 93 V CA -0.282 61.738 62.300 -0.466 0.000 0.945 93 V CB 1.437 32.808 31.823 -0.753 0.000 0.992 93 V HN 0.640 nan 8.190 nan 0.000 0.471 94 L N 4.809 125.926 121.223 -0.177 0.000 2.433 94 L HA 0.250 4.589 4.340 -0.001 0.000 0.284 94 L C 0.552 177.416 176.870 -0.011 0.000 1.120 94 L CA -0.204 54.603 54.840 -0.055 0.000 0.879 94 L CB 0.724 42.786 42.059 0.005 0.000 1.232 94 L HN 0.699 nan 8.230 nan 0.000 0.454 95 E N 3.224 123.434 120.200 0.016 0.000 2.003 95 E HA 0.091 4.441 4.350 -0.001 0.000 0.279 95 E C -0.238 176.475 176.600 0.188 0.000 1.132 95 E CA -0.164 56.306 56.400 0.117 0.000 0.888 95 E CB 0.316 30.116 29.700 0.166 0.000 1.056 95 E HN 0.529 nan 8.360 nan 0.000 0.399 96 C N 2.973 122.403 119.300 0.216 0.000 3.255 96 C HA 0.132 4.591 4.460 -0.001 0.000 0.282 96 C C 1.747 176.872 174.990 0.225 0.000 1.441 96 C CA 0.315 59.457 59.018 0.207 0.000 1.785 96 C CB -1.040 26.816 27.740 0.192 0.000 2.583 96 C HN 0.832 nan 8.230 nan 0.000 0.615 97 T N -2.360 112.376 114.554 0.303 0.000 3.043 97 T HA 0.249 4.598 4.350 -0.001 0.000 0.263 97 T C 1.802 176.610 174.700 0.179 0.000 1.094 97 T CA 1.517 63.831 62.100 0.356 0.000 1.127 97 T CB -0.144 69.077 68.868 0.588 0.000 0.905 97 T HN 0.965 nan 8.240 nan 0.000 0.490 98 G N 0.575 109.439 108.800 0.107 0.000 2.179 98 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 98 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 98 G C 0.393 175.139 174.900 -0.256 0.000 0.977 98 G CA 0.273 45.303 45.100 -0.117 0.000 0.641 98 G HN 0.555 nan 8.290 nan 0.000 0.533 99 F N -0.781 119.233 119.950 0.105 0.000 2.678 99 F HA 0.468 4.995 4.527 -0.001 0.000 0.305 99 F C 1.135 176.780 175.800 -0.259 0.000 1.090 99 F CA -0.160 57.787 58.000 -0.089 0.000 1.272 99 F CB 0.463 39.355 39.000 -0.179 0.000 1.060 99 F HN 0.221 nan 8.300 nan 0.000 0.576 100 Y N -0.674 119.757 120.300 0.219 0.000 2.672 100 Y HA 0.145 4.695 4.550 -0.001 0.000 0.272 100 Y C 1.091 177.072 175.900 0.136 0.000 1.055 100 Y CA -0.743 57.461 58.100 0.174 0.000 1.151 100 Y CB -0.152 38.427 38.460 0.198 0.000 1.190 100 Y HN -0.103 nan 8.280 nan 0.000 0.574 101 T N -2.613 112.052 114.554 0.185 0.000 3.820 101 T HA 0.241 4.591 4.350 -0.001 0.000 0.224 101 T C -0.435 174.332 174.700 0.112 0.000 0.869 101 T CA -0.125 62.057 62.100 0.136 0.000 0.932 101 T CB -0.451 68.464 68.868 0.077 0.000 1.259 101 T HN 0.327 nan 8.240 nan 0.000 0.676 102 D N -0.453 120.029 120.400 0.137 0.000 2.927 102 D HA 0.298 4.937 4.640 -0.001 0.000 0.219 102 D C 0.827 177.202 176.300 0.124 0.000 1.248 102 D CA -0.789 53.277 54.000 0.109 0.000 0.861 102 D CB 1.807 42.662 40.800 0.090 0.000 1.677 102 D HN -0.008 nan 8.370 nan 0.000 0.511 103 K N 2.382 122.841 120.400 0.099 0.000 2.034 103 K HA -0.233 4.086 4.320 -0.001 0.000 0.214 103 K C 0.934 177.594 176.600 0.100 0.000 1.051 103 K CA 2.310 58.654 56.287 0.096 0.000 0.931 103 K CB -0.228 32.316 32.500 0.074 0.000 0.715 103 K HN 0.462 nan 8.250 nan 0.000 0.446 104 D N -0.111 120.342 120.400 0.088 0.000 2.104 104 D HA -0.132 4.508 4.640 -0.001 0.000 0.194 104 D C 1.773 178.138 176.300 0.109 0.000 0.994 104 D CA 1.313 55.363 54.000 0.084 0.000 0.830 104 D CB -0.053 40.787 40.800 0.066 0.000 0.959 104 D HN 0.288 nan 8.370 nan 0.000 0.452 105 K N -0.020 120.459 120.400 0.132 0.000 2.063 105 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 105 K C 1.862 178.637 176.600 0.292 0.000 1.048 105 K CA 1.241 57.645 56.287 0.194 0.000 0.928 105 K CB -0.099 32.506 32.500 0.176 0.000 0.713 105 K HN 0.073 nan 8.250 nan 0.000 0.442 106 A N 0.405 123.380 122.820 0.258 0.000 2.172 106 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 106 A C 1.826 179.510 177.584 0.167 0.000 1.154 106 A CA 1.087 53.269 52.037 0.241 0.000 0.701 106 A CB -0.317 18.825 19.000 0.236 0.000 0.789 106 A HN 0.363 nan 8.150 nan 0.000 0.465 107 Q N -0.363 119.517 119.800 0.133 0.000 2.364 107 Q HA 0.003 4.342 4.340 -0.001 0.000 0.209 107 Q C 2.000 178.044 176.000 0.072 0.000 0.977 107 Q CA 1.210 57.074 55.803 0.101 0.000 0.885 107 Q CB -0.525 28.262 28.738 0.082 0.000 0.941 107 Q HN 0.653 nan 8.270 nan 0.000 0.464 108 A N -0.188 122.651 122.820 0.031 0.000 1.917 108 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 108 A C 1.672 179.202 177.584 -0.090 0.000 1.182 108 A CA 1.767 53.770 52.037 -0.057 0.000 0.633 108 A CB -0.827 18.113 19.000 -0.100 0.000 0.819 108 A HN 0.487 nan 8.150 nan 0.000 0.448 109 H N -0.473 118.618 119.070 0.036 0.000 2.387 109 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 109 H C 2.134 177.581 175.328 0.198 0.000 1.090 109 H CA 1.623 57.774 56.048 0.172 0.000 1.332 109 H CB -0.225 29.656 29.762 0.198 0.000 1.386 109 H HN 0.377 nan 8.280 nan 0.000 0.516 110 I N 1.054 121.759 120.570 0.225 0.000 2.202 110 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 110 I C 2.233 178.416 176.117 0.110 0.000 1.091 110 I CA 0.909 62.300 61.300 0.151 0.000 1.368 110 I CB -1.104 36.959 38.000 0.106 0.000 1.058 110 I HN 0.218 nan 8.210 nan 0.000 0.410 111 E N 0.998 121.242 120.200 0.072 0.000 2.085 111 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 111 E C 2.214 178.827 176.600 0.022 0.000 0.994 111 E CA 1.536 57.956 56.400 0.034 0.000 0.801 111 E CB -0.163 29.542 29.700 0.008 0.000 0.743 111 E HN 0.493 nan 8.360 nan 0.000 0.453 112 A N -0.293 122.539 122.820 0.020 0.000 2.172 112 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 112 A C 1.780 179.417 177.584 0.089 0.000 1.154 112 A CA 1.260 53.277 52.037 -0.033 0.000 0.701 112 A CB -0.242 18.617 19.000 -0.234 0.000 0.789 112 A HN 0.403 nan 8.150 nan 0.000 0.465 113 G N -2.936 105.962 108.800 0.163 0.000 2.192 113 G HA2 0.214 4.174 3.960 -0.001 0.000 0.193 113 G HA3 0.214 4.174 3.960 -0.001 0.000 0.193 113 G C 0.292 175.303 174.900 0.186 0.000 0.999 113 G CA 0.070 45.268 45.100 0.164 0.000 0.659 113 G HN 1.446 nan 8.290 nan 0.000 0.503 114 A N 0.227 123.190 122.820 0.240 0.000 2.388 114 A HA 0.716 5.036 4.320 -0.001 0.000 0.257 114 A C 1.262 178.874 177.584 0.047 0.000 1.095 114 A CA 0.785 52.865 52.037 0.072 0.000 0.791 114 A CB 0.444 19.421 19.000 -0.039 0.000 1.029 114 A HN 0.341 nan 8.150 nan 0.000 0.489 115 K N 0.579 120.978 120.400 -0.003 0.000 2.167 115 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 115 K C -0.015 176.590 176.600 0.008 0.000 1.052 115 K CA 1.130 57.420 56.287 0.006 0.000 0.956 115 K CB -0.014 32.480 32.500 -0.010 0.000 0.735 115 K HN 0.631 nan 8.250 nan 0.000 0.451 116 K N 0.616 121.007 120.400 -0.015 0.000 2.527 116 K HA 0.396 4.715 4.320 -0.001 0.000 0.260 116 K C -1.466 175.116 176.600 -0.031 0.000 0.937 116 K CA -0.683 55.599 56.287 -0.008 0.000 0.826 116 K CB 3.088 35.578 32.500 -0.016 0.000 1.359 116 K HN -0.264 nan 8.250 nan 0.000 0.434 117 V N 2.482 122.398 119.914 0.003 0.000 2.540 117 V HA 0.408 4.528 4.120 -0.001 0.000 0.302 117 V C -1.135 174.969 176.094 0.018 0.000 1.035 117 V CA -0.956 61.338 62.300 -0.010 0.000 0.873 117 V CB 1.660 33.522 31.823 0.064 0.000 0.992 117 V HN 0.553 nan 8.190 nan 0.000 0.428 118 L N 6.333 127.557 121.223 0.001 0.000 2.316 118 L HA 0.622 4.961 4.340 -0.001 0.000 0.280 118 L C -0.475 176.435 176.870 0.067 0.000 1.006 118 L CA 0.065 54.928 54.840 0.037 0.000 0.836 118 L CB 0.999 43.069 42.059 0.019 0.000 1.221 118 L HN 0.547 nan 8.230 nan 0.000 0.418 119 I N 3.981 124.614 120.570 0.105 0.000 2.371 119 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 119 I C 0.891 177.111 176.117 0.172 0.000 1.028 119 I CA -0.153 61.232 61.300 0.142 0.000 1.345 119 I CB 1.391 39.482 38.000 0.151 0.000 1.407 119 I HN 0.803 nan 8.210 nan 0.000 0.501 120 S N 5.371 121.190 115.700 0.197 0.000 3.122 120 S HA 0.601 5.070 4.470 -0.001 0.000 0.249 120 S C 0.071 174.835 174.600 0.273 0.000 1.334 120 S CA -0.278 58.102 58.200 0.299 0.000 1.251 120 S CB -0.359 63.017 63.200 0.294 0.000 1.034 120 S HN 0.769 nan 8.310 nan 0.000 0.478 121 A N 0.848 123.792 122.820 0.208 0.000 2.567 121 A HA 0.714 5.034 4.320 -0.001 0.000 0.291 121 A C -3.329 174.313 177.584 0.097 0.000 1.048 121 A CA -1.494 50.594 52.037 0.085 0.000 0.661 121 A CB 0.053 19.079 19.000 0.044 0.000 1.288 121 A HN 0.306 nan 8.150 nan 0.000 0.424 122 P HA 0.432 nan 4.420 nan 0.000 0.267 122 P C -0.389 176.948 177.300 0.062 0.000 1.200 122 P CA 0.497 63.632 63.100 0.058 0.000 0.772 122 P CB 0.832 32.549 31.700 0.030 0.000 0.855 123 A N 1.319 124.179 122.820 0.067 0.000 2.515 123 A HA 0.696 5.015 4.320 -0.001 0.000 0.298 123 A C -0.062 177.557 177.584 0.058 0.000 1.059 123 A CA -0.415 51.663 52.037 0.070 0.000 0.698 123 A CB 0.951 20.006 19.000 0.092 0.000 1.289 123 A HN 0.541 nan 8.150 nan 0.000 0.404 124 T N -0.513 114.074 114.554 0.054 0.000 2.847 124 T HA 0.662 5.011 4.350 -0.001 0.000 0.279 124 T C 0.974 175.707 174.700 0.055 0.000 0.984 124 T CA 0.173 62.301 62.100 0.047 0.000 0.988 124 T CB 1.299 70.191 68.868 0.040 0.000 1.040 124 T HN 1.228 nan 8.240 nan 0.000 0.528 125 G N -0.275 108.555 108.800 0.050 0.000 3.348 125 G HA2 0.192 4.151 3.960 -0.001 0.000 0.180 125 G HA3 0.192 4.151 3.960 -0.001 0.000 0.180 125 G C -0.033 174.892 174.900 0.041 0.000 1.915 125 G CA -0.253 44.872 45.100 0.041 0.000 0.937 125 G HN 0.721 nan 8.290 nan 0.000 0.564 126 D N 0.908 121.331 120.400 0.038 0.000 2.767 126 D HA 0.254 4.894 4.640 -0.001 0.000 0.231 126 D C 0.128 176.452 176.300 0.040 0.000 1.105 126 D CA -0.246 53.775 54.000 0.035 0.000 1.024 126 D CB -0.810 40.008 40.800 0.030 0.000 1.123 126 D HN 0.160 nan 8.370 nan 0.000 0.470 127 L N -1.571 119.679 121.223 0.046 0.000 2.304 127 L HA 0.620 4.960 4.340 -0.001 0.000 0.268 127 L C 0.106 177.006 176.870 0.049 0.000 1.010 127 L CA -1.104 53.766 54.840 0.051 0.000 0.813 127 L CB 0.428 42.524 42.059 0.062 0.000 1.315 127 L HN -0.277 nan 8.230 nan 0.000 0.445 128 K N 0.127 120.559 120.400 0.054 0.000 2.258 128 K HA 0.485 4.805 4.320 -0.001 0.000 0.284 128 K C -0.687 175.951 176.600 0.063 0.000 1.051 128 K CA -0.277 56.042 56.287 0.053 0.000 0.923 128 K CB 0.763 33.296 32.500 0.055 0.000 1.046 128 K HN 0.667 nan 8.250 nan 0.000 0.474 129 T N 4.370 118.958 114.554 0.057 0.000 2.743 129 T HA 0.339 4.689 4.350 -0.001 0.000 0.292 129 T C -0.135 174.604 174.700 0.065 0.000 0.972 129 T CA -0.564 61.575 62.100 0.066 0.000 0.967 129 T CB 0.275 69.177 68.868 0.057 0.000 0.926 129 T HN 0.261 nan 8.240 nan 0.000 0.459 130 I N 4.185 124.806 120.570 0.085 0.000 2.389 130 I HA 0.368 4.538 4.170 -0.001 0.000 0.288 130 I C -0.147 176.030 176.117 0.100 0.000 0.999 130 I CA -0.972 60.381 61.300 0.089 0.000 1.129 130 I CB 1.563 39.635 38.000 0.119 0.000 1.288 130 I HN 0.281 nan 8.210 nan 0.000 0.444 131 V N 7.093 127.054 119.914 0.078 0.000 2.328 131 V HA 0.263 4.383 4.120 -0.001 0.000 0.278 131 V C 0.055 176.216 176.094 0.112 0.000 1.021 131 V CA -0.751 61.602 62.300 0.089 0.000 0.838 131 V CB 1.286 33.136 31.823 0.045 0.000 0.999 131 V HN 0.495 nan 8.190 nan 0.000 0.447 132 F N 4.972 124.924 119.950 0.004 0.000 2.607 132 F HA 0.081 4.608 4.527 -0.001 0.000 0.374 132 F C 1.432 177.275 175.800 0.072 0.000 1.104 132 F CA 1.282 59.279 58.000 -0.004 0.000 1.296 132 F CB -0.103 38.811 39.000 -0.143 0.000 1.085 132 F HN 0.818 nan 8.300 nan 0.000 0.584 133 N N 1.644 120.098 118.700 -0.409 0.000 2.863 133 N HA -0.255 4.485 4.740 -0.001 0.000 0.245 133 N C 0.536 175.969 175.510 -0.130 0.000 1.001 133 N CA 1.107 54.022 53.050 -0.224 0.000 0.901 133 N CB -0.779 37.688 38.487 -0.032 0.000 1.124 133 N HN 0.709 nan 8.380 nan 0.000 0.582 134 T N -0.998 113.487 114.554 -0.115 0.000 3.085 134 T HA 0.069 4.418 4.350 -0.001 0.000 0.241 134 T C 1.082 175.685 174.700 -0.161 0.000 0.988 134 T CA 0.951 62.975 62.100 -0.126 0.000 1.117 134 T CB 0.132 68.944 68.868 -0.092 0.000 0.978 134 T HN 0.464 nan 8.240 nan 0.000 0.454 135 N N 1.084 119.691 118.700 -0.155 0.000 2.193 135 N HA -0.039 4.700 4.740 -0.001 0.000 0.236 135 N C 0.956 176.356 175.510 -0.184 0.000 1.347 135 N CA -0.157 52.791 53.050 -0.170 0.000 0.812 135 N CB -0.757 37.678 38.487 -0.086 0.000 1.297 135 N HN 0.540 nan 8.380 nan 0.000 0.499 136 H N 0.948 119.849 119.070 -0.280 0.000 2.489 136 H HA -0.079 4.477 4.556 -0.001 0.000 0.295 136 H C 0.643 175.817 175.328 -0.255 0.000 1.082 136 H CA 1.223 57.091 56.048 -0.300 0.000 1.295 136 H CB -0.016 29.435 29.762 -0.518 0.000 1.380 136 H HN 0.462 nan 8.280 nan 0.000 0.548 137 Q N 0.894 120.339 119.800 -0.591 0.000 2.451 137 Q HA 0.001 4.341 4.340 -0.001 0.000 0.206 137 Q C 1.106 177.061 176.000 -0.074 0.000 0.947 137 Q CA 0.499 56.130 55.803 -0.287 0.000 0.937 137 Q CB 0.045 28.560 28.738 -0.372 0.000 1.025 137 Q HN 0.572 nan 8.270 nan 0.000 0.511 138 E N 0.833 120.991 120.200 -0.069 0.000 2.418 138 E HA 0.047 4.396 4.350 -0.001 0.000 0.197 138 E C 0.021 176.646 176.600 0.041 0.000 1.026 138 E CA 0.046 56.437 56.400 -0.014 0.000 0.862 138 E CB 0.221 29.907 29.700 -0.023 0.000 0.799 138 E HN 0.310 nan 8.360 nan 0.000 0.518 139 L N 1.144 122.425 121.223 0.096 0.000 2.395 139 L HA 0.066 4.406 4.340 -0.001 0.000 0.269 139 L C 0.529 177.482 176.870 0.138 0.000 1.133 139 L CA -0.122 54.805 54.840 0.144 0.000 0.812 139 L CB 0.764 42.972 42.059 0.249 0.000 1.125 139 L HN 0.099 nan 8.230 nan 0.000 0.452 140 D N -0.715 119.736 120.400 0.086 0.000 2.525 140 D HA 0.169 4.809 4.640 -0.001 0.000 0.231 140 D C 0.987 177.299 176.300 0.020 0.000 1.216 140 D CA 0.438 54.468 54.000 0.050 0.000 0.813 140 D CB 0.925 41.746 40.800 0.034 0.000 1.108 140 D HN 0.655 nan 8.370 nan 0.000 0.524 141 G N 0.466 109.281 108.800 0.025 0.000 2.176 141 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.232 141 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.232 141 G C 1.094 175.997 174.900 0.006 0.000 0.986 141 G CA 0.612 45.712 45.100 -0.000 0.000 0.643 141 G HN 0.816 nan 8.290 nan 0.000 0.522 142 S N -0.267 115.442 115.700 0.016 0.000 2.556 142 S HA 0.403 4.873 4.470 -0.001 0.000 0.216 142 S C 0.544 175.159 174.600 0.025 0.000 0.970 142 S CA 0.729 58.939 58.200 0.017 0.000 0.912 142 S CB 0.437 63.647 63.200 0.016 0.000 0.790 142 S HN 0.457 nan 8.310 nan 0.000 0.504 143 E N 2.097 122.317 120.200 0.033 0.000 2.373 143 E HA 0.295 4.644 4.350 -0.001 0.000 0.267 143 E C 1.238 177.860 176.600 0.037 0.000 1.032 143 E CA 0.479 56.903 56.400 0.040 0.000 0.889 143 E CB 0.931 30.663 29.700 0.052 0.000 0.984 143 E HN 0.445 nan 8.360 nan 0.000 0.425 144 T N -1.865 112.713 114.554 0.041 0.000 3.034 144 T HA 0.179 4.529 4.350 -0.001 0.000 0.248 144 T C 0.545 175.276 174.700 0.052 0.000 1.040 144 T CA -0.152 61.973 62.100 0.042 0.000 1.107 144 T CB 0.309 69.204 68.868 0.045 0.000 0.932 144 T HN 0.154 nan 8.240 nan 0.000 0.474 145 V N 1.799 121.749 119.914 0.061 0.000 2.588 145 V HA 0.740 4.860 4.120 -0.001 0.000 0.304 145 V C -0.929 175.209 176.094 0.073 0.000 1.042 145 V CA -0.876 61.467 62.300 0.073 0.000 0.877 145 V CB 2.003 33.879 31.823 0.088 0.000 0.996 145 V HN 0.245 nan 8.190 nan 0.000 0.425 146 V N 2.557 122.517 119.914 0.077 0.000 2.888 146 V HA 0.591 4.710 4.120 -0.001 0.000 0.309 146 V C -0.213 175.936 176.094 0.092 0.000 1.114 146 V CA -0.487 61.862 62.300 0.081 0.000 0.940 146 V CB 2.423 34.295 31.823 0.082 0.000 1.021 146 V HN 0.886 nan 8.190 nan 0.000 0.426 147 S N 2.118 117.875 115.700 0.096 0.000 2.489 147 S HA 0.569 5.038 4.470 -0.001 0.000 0.291 147 S C 1.037 175.710 174.600 0.122 0.000 1.151 147 S CA 0.229 58.496 58.200 0.113 0.000 1.082 147 S CB 1.505 64.768 63.200 0.106 0.000 1.019 147 S HN 1.147 nan 8.310 nan 0.000 0.492 148 G N 2.418 111.309 108.800 0.153 0.000 3.088 148 G HA2 0.494 4.453 3.960 -0.001 0.000 0.212 148 G HA3 0.494 4.453 3.960 -0.001 0.000 0.212 148 G C 0.782 175.831 174.900 0.249 0.000 1.173 148 G CA 0.418 45.611 45.100 0.155 0.000 0.779 148 G HN 1.622 nan 8.290 nan 0.000 0.540 149 A N -0.558 122.396 122.820 0.223 0.000 6.225 149 A HA 0.096 4.416 4.320 -0.001 0.000 0.246 149 A C 0.797 178.531 177.584 0.249 0.000 2.218 149 A CA 0.683 52.841 52.037 0.201 0.000 0.703 149 A CB -1.635 17.465 19.000 0.168 0.000 0.991 149 A HN 1.904 nan 8.150 nan 0.000 0.360 150 S N -1.513 114.272 115.700 0.141 0.000 2.704 150 S HA 0.550 5.020 4.470 -0.001 0.000 0.305 150 S C 1.469 176.071 174.600 0.004 0.000 1.107 150 S CA 0.174 58.343 58.200 -0.052 0.000 0.993 150 S CB 0.937 64.112 63.200 -0.042 0.000 1.110 150 S HN 2.419 nan 8.310 nan 0.000 0.534 151 C N -0.013 119.171 119.300 -0.193 0.000 2.413 151 C HA -0.045 4.414 4.460 -0.001 0.000 0.276 151 C C 2.514 177.496 174.990 -0.014 0.000 1.236 151 C CA 1.402 60.491 59.018 0.118 0.000 1.735 151 C CB -2.303 25.584 27.740 0.245 0.000 2.031 151 C HN 0.895 nan 8.230 nan 0.000 0.474 152 T N 1.322 115.874 114.554 -0.002 0.000 2.777 152 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 152 T C 1.875 176.448 174.700 -0.212 0.000 1.040 152 T CA 2.328 64.311 62.100 -0.195 0.000 1.141 152 T CB -0.701 68.214 68.868 0.077 0.000 0.868 152 T HN 0.718 nan 8.240 nan 0.000 0.444 153 T N 2.520 117.032 114.554 -0.070 0.000 2.746 153 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 153 T C 1.956 176.629 174.700 -0.045 0.000 1.039 153 T CA 0.854 62.931 62.100 -0.038 0.000 1.142 153 T CB -0.324 68.554 68.868 0.017 0.000 0.866 153 T HN 0.384 nan 8.240 nan 0.000 0.444 154 N N 1.219 119.915 118.700 -0.006 0.000 2.309 154 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 154 N C 2.208 177.681 175.510 -0.062 0.000 1.018 154 N CA 1.484 54.547 53.050 0.023 0.000 0.876 154 N CB -0.139 38.438 38.487 0.151 0.000 0.972 154 N HN 0.539 nan 8.380 nan 0.000 0.434 155 S N 0.383 115.933 115.700 -0.251 0.000 2.414 155 S HA -0.032 4.437 4.470 -0.001 0.000 0.227 155 S C 1.918 176.430 174.600 -0.147 0.000 1.022 155 S CA 0.261 58.294 58.200 -0.278 0.000 0.958 155 S CB -0.162 62.514 63.200 -0.873 0.000 0.797 155 S HN 0.194 nan 8.310 nan 0.000 0.493 156 L N 1.605 122.734 121.223 -0.158 0.000 2.168 156 L HA 0.494 4.833 4.340 -0.001 0.000 0.203 156 L C 2.586 179.392 176.870 -0.108 0.000 1.078 156 L CA 1.343 56.124 54.840 -0.097 0.000 0.780 156 L CB -1.130 40.883 42.059 -0.078 0.000 0.939 156 L HN 0.270 nan 8.230 nan 0.000 0.451 157 A N 1.194 123.946 122.820 -0.112 0.000 1.883 157 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 157 A C -0.033 177.424 177.584 -0.210 0.000 1.186 157 A CA 1.987 53.951 52.037 -0.121 0.000 0.624 157 A CB -2.233 16.717 19.000 -0.083 0.000 0.822 157 A HN 0.512 nan 8.150 nan 0.000 0.444 158 P HA -0.084 nan 4.420 nan 0.000 0.218 158 P C 1.566 178.444 177.300 -0.703 0.000 1.149 158 P CA 1.428 64.158 63.100 -0.617 0.000 0.817 158 P CB -0.242 30.846 31.700 -1.020 0.000 0.785 159 V N 1.004 120.617 119.914 -0.503 0.000 2.307 159 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 159 V C 2.876 178.918 176.094 -0.087 0.000 1.045 159 V CA 2.234 64.425 62.300 -0.181 0.000 1.024 159 V CB -1.774 30.094 31.823 0.074 0.000 0.651 159 V HN 0.104 nan 8.190 nan 0.000 0.449 160 A N -0.015 122.755 122.820 -0.084 0.000 1.902 160 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 160 A C 2.313 179.869 177.584 -0.047 0.000 1.181 160 A CA 2.230 54.242 52.037 -0.042 0.000 0.623 160 A CB -0.507 18.468 19.000 -0.042 0.000 0.818 160 A HN 0.541 nan 8.150 nan 0.000 0.443 161 K N -0.339 120.005 120.400 -0.093 0.000 2.032 161 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 161 K C 1.756 178.320 176.600 -0.061 0.000 1.048 161 K CA 1.802 58.038 56.287 -0.086 0.000 0.927 161 K CB -0.308 32.119 32.500 -0.122 0.000 0.712 161 K HN 0.210 nan 8.250 nan 0.000 0.441 162 V N 1.480 121.356 119.914 -0.063 0.000 2.307 162 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 162 V C 2.295 178.430 176.094 0.068 0.000 1.045 162 V CA 1.654 63.945 62.300 -0.015 0.000 1.024 162 V CB -0.391 31.436 31.823 0.008 0.000 0.651 162 V HN 0.321 nan 8.190 nan 0.000 0.449 163 L N 0.211 121.506 121.223 0.120 0.000 2.012 163 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 163 L C 2.467 179.450 176.870 0.189 0.000 1.073 163 L CA 2.255 57.240 54.840 0.242 0.000 0.748 163 L CB -0.788 41.349 42.059 0.129 0.000 0.891 163 L HN 0.423 nan 8.230 nan 0.000 0.431 164 N N 0.024 118.768 118.700 0.073 0.000 2.058 164 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 164 N C 1.509 177.018 175.510 -0.001 0.000 1.037 164 N CA 1.692 54.764 53.050 0.036 0.000 0.848 164 N CB -0.065 38.425 38.487 0.004 0.000 1.021 164 N HN 0.157 nan 8.380 nan 0.000 0.422 165 D N -0.156 120.222 120.400 -0.037 0.000 2.123 165 D HA -0.116 4.524 4.640 -0.001 0.000 0.196 165 D C 1.008 177.221 176.300 -0.146 0.000 0.992 165 D CA 1.165 55.116 54.000 -0.080 0.000 0.833 165 D CB -0.306 40.442 40.800 -0.086 0.000 0.954 165 D HN 0.396 nan 8.370 nan 0.000 0.455 166 D N -1.639 118.619 120.400 -0.236 0.000 2.301 166 D HA 0.042 4.682 4.640 -0.001 0.000 0.206 166 D C 1.146 177.001 176.300 -0.741 0.000 0.979 166 D CA 0.429 54.091 54.000 -0.564 0.000 0.874 166 D CB 0.069 40.359 40.800 -0.849 0.000 0.968 166 D HN 0.275 nan 8.370 nan 0.000 0.510 167 F N -0.418 119.520 119.950 -0.020 0.000 2.834 167 F HA 0.376 4.903 4.527 -0.001 0.000 0.332 167 F C 0.959 176.752 175.800 -0.012 0.000 1.056 167 F CA -0.019 57.973 58.000 -0.013 0.000 1.178 167 F CB 0.706 39.701 39.000 -0.008 0.000 1.037 167 F HN -0.119 nan 8.300 nan 0.000 0.580 168 G N 2.524 111.398 108.800 0.124 0.000 3.450 168 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.668 168 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.668 168 G C -1.218 173.731 174.900 0.083 0.000 0.941 168 G CA -0.850 44.294 45.100 0.074 0.000 0.766 168 G HN 0.176 nan 8.290 nan 0.000 0.451 169 L N 4.334 125.590 121.223 0.055 0.000 2.260 169 L HA 0.650 4.989 4.340 -0.001 0.000 0.289 169 L C 1.129 178.015 176.870 0.027 0.000 1.057 169 L CA -0.052 54.814 54.840 0.044 0.000 0.811 169 L CB 1.497 43.576 42.059 0.033 0.000 1.184 169 L HN 0.459 nan 8.230 nan 0.000 0.429 170 V N 3.926 123.854 119.914 0.023 0.000 2.341 170 V HA 0.143 4.262 4.120 -0.001 0.000 0.240 170 V C 0.606 176.706 176.094 0.009 0.000 1.035 170 V CA 1.168 63.477 62.300 0.015 0.000 1.033 170 V CB -0.463 31.369 31.823 0.014 0.000 0.678 170 V HN 0.907 nan 8.190 nan 0.000 0.464 171 E N -0.905 119.300 120.200 0.008 0.000 2.423 171 E HA 0.616 4.965 4.350 -0.001 0.000 0.280 171 E C -0.724 175.878 176.600 0.003 0.000 1.030 171 E CA -0.557 55.845 56.400 0.004 0.000 0.812 171 E CB 2.143 31.844 29.700 0.002 0.000 1.313 171 E HN 0.239 nan 8.360 nan 0.000 0.456 172 G N 0.689 109.490 108.800 0.002 0.000 2.732 172 G HA2 0.503 4.462 3.960 -0.001 0.000 0.296 172 G HA3 0.503 4.462 3.960 -0.001 0.000 0.296 172 G C -1.704 173.195 174.900 -0.001 0.000 1.448 172 G CA -0.859 44.242 45.100 0.001 0.000 0.911 172 G HN 0.334 nan 8.290 nan 0.000 0.528 173 L N 2.001 123.223 121.223 -0.002 0.000 2.341 173 L HA 0.673 5.012 4.340 -0.001 0.000 0.278 173 L C 0.189 177.057 176.870 -0.003 0.000 1.005 173 L CA -0.721 54.117 54.840 -0.003 0.000 0.818 173 L CB 2.164 44.221 42.059 -0.005 0.000 1.259 173 L HN 0.559 nan 8.230 nan 0.000 0.418 174 M N 2.689 122.288 119.600 -0.001 0.000 2.436 174 M HA 0.559 5.039 4.480 -0.001 0.000 0.331 174 M C -1.273 175.029 176.300 0.003 0.000 1.135 174 M CA -0.066 55.234 55.300 0.000 0.000 0.987 174 M CB 1.909 34.511 32.600 0.003 0.000 1.687 174 M HN 0.525 nan 8.290 nan 0.000 0.445 175 T N 2.241 116.795 114.554 0.001 0.000 2.848 175 T HA 0.371 4.721 4.350 -0.001 0.000 0.285 175 T C -0.728 173.987 174.700 0.024 0.000 0.995 175 T CA -0.497 61.609 62.100 0.009 0.000 0.970 175 T CB 1.625 70.491 68.868 -0.003 0.000 0.976 175 T HN 0.699 nan 8.240 nan 0.000 0.441 176 T N 2.941 117.533 114.554 0.062 0.000 2.779 176 T HA 0.576 4.926 4.350 -0.001 0.000 0.280 176 T C -0.516 174.246 174.700 0.104 0.000 0.987 176 T CA -0.647 61.523 62.100 0.116 0.000 0.966 176 T CB -0.127 68.885 68.868 0.239 0.000 0.933 176 T HN 0.342 nan 8.240 nan 0.000 0.442 177 I N 6.419 127.021 120.570 0.054 0.000 2.301 177 I HA 0.334 4.503 4.170 -0.001 0.000 0.292 177 I C 0.455 176.606 176.117 0.058 0.000 1.046 177 I CA -0.381 60.949 61.300 0.051 0.000 1.282 177 I CB 0.485 38.488 38.000 0.006 0.000 1.409 177 I HN 0.553 nan 8.210 nan 0.000 0.484 178 H N 5.489 124.558 119.070 -0.002 0.000 2.495 178 H HA 0.686 5.242 4.556 -0.001 0.000 0.348 178 H C -0.467 174.848 175.328 -0.022 0.000 1.113 178 H CA -0.885 55.145 56.048 -0.029 0.000 1.195 178 H CB 1.999 31.771 29.762 0.016 0.000 1.521 178 H HN 0.679 nan 8.280 nan 0.000 0.509 179 A N 4.130 126.908 122.820 -0.071 0.000 2.507 179 A HA 0.103 4.422 4.320 -0.001 0.000 0.235 179 A C -0.473 177.223 177.584 0.187 0.000 1.070 179 A CA -0.092 51.928 52.037 -0.027 0.000 0.768 179 A CB -0.502 18.364 19.000 -0.224 0.000 1.011 179 A HN 0.654 nan 8.150 nan 0.000 0.502 180 Y N 0.620 120.988 120.300 0.115 0.000 2.336 180 Y HA 0.532 5.082 4.550 -0.001 0.000 0.331 180 Y C 0.709 176.663 175.900 0.091 0.000 1.211 180 Y CA -0.376 57.781 58.100 0.094 0.000 1.346 180 Y CB 0.028 38.521 38.460 0.054 0.000 1.271 180 Y HN 0.738 nan 8.280 nan 0.000 0.538 181 T N -1.292 113.418 114.554 0.259 0.000 2.938 181 T HA 0.530 4.879 4.350 -0.001 0.000 0.285 181 T C 1.077 175.891 174.700 0.191 0.000 1.028 181 T CA -0.534 61.663 62.100 0.161 0.000 1.005 181 T CB 1.263 70.186 68.868 0.092 0.000 1.157 181 T HN 0.905 nan 8.240 nan 0.000 0.550 182 G N -0.093 108.781 108.800 0.125 0.000 2.598 182 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.215 182 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.215 182 G C 0.990 175.943 174.900 0.088 0.000 1.131 182 G CA 0.634 45.801 45.100 0.112 0.000 0.785 182 G HN 0.943 nan 8.290 nan 0.000 0.539 183 D N -0.351 120.100 120.400 0.085 0.000 2.340 183 D HA -0.001 4.639 4.640 -0.001 0.000 0.220 183 D C 0.739 177.136 176.300 0.162 0.000 1.039 183 D CA -0.039 54.009 54.000 0.079 0.000 0.866 183 D CB 0.120 40.961 40.800 0.069 0.000 0.913 183 D HN 0.275 nan 8.370 nan 0.000 0.523 184 Q N 0.412 120.302 119.800 0.150 0.000 2.312 184 Q HA 0.226 4.566 4.340 -0.001 0.000 0.236 184 Q C -0.330 175.727 176.000 0.096 0.000 0.965 184 Q CA -0.551 55.339 55.803 0.146 0.000 0.894 184 Q CB 0.930 29.735 28.738 0.113 0.000 1.225 184 Q HN 0.030 nan 8.270 nan 0.000 0.478 185 N N 0.201 118.949 118.700 0.080 0.000 2.498 185 N HA 0.115 4.854 4.740 -0.001 0.000 0.287 185 N C 0.356 175.857 175.510 -0.015 0.000 1.097 185 N CA 0.016 53.089 53.050 0.039 0.000 0.973 185 N CB 1.455 39.974 38.487 0.053 0.000 1.153 185 N HN 0.504 nan 8.380 nan 0.000 0.472 186 T N 0.695 115.239 114.554 -0.016 0.000 2.643 186 T HA -0.075 4.275 4.350 -0.001 0.000 0.264 186 T C 0.678 175.352 174.700 -0.044 0.000 1.045 186 T CA 1.258 63.334 62.100 -0.039 0.000 1.155 186 T CB 0.051 68.910 68.868 -0.014 0.000 0.863 186 T HN 0.400 nan 8.240 nan 0.000 0.420 187 Q N 1.126 120.913 119.800 -0.022 0.000 2.297 187 Q HA 0.303 4.643 4.340 -0.001 0.000 0.269 187 Q C -1.103 174.892 176.000 -0.008 0.000 1.051 187 Q CA -0.680 55.111 55.803 -0.020 0.000 0.869 187 Q CB 0.967 29.697 28.738 -0.013 0.000 1.346 187 Q HN 0.229 nan 8.270 nan 0.000 0.457 188 D N 1.218 121.613 120.400 -0.008 0.000 2.554 188 D HA 0.254 4.894 4.640 -0.001 0.000 0.251 188 D C -0.577 175.729 176.300 0.009 0.000 1.213 188 D CA 0.808 54.809 54.000 0.001 0.000 0.900 188 D CB 0.116 40.915 40.800 -0.002 0.000 1.135 188 D HN 0.557 nan 8.370 nan 0.000 0.522 189 A N 3.693 126.526 122.820 0.021 0.000 2.564 189 A HA 0.637 4.956 4.320 -0.001 0.000 0.291 189 A C -2.820 174.789 177.584 0.041 0.000 1.102 189 A CA -1.320 50.731 52.037 0.023 0.000 0.660 189 A CB 0.812 19.821 19.000 0.016 0.000 1.283 189 A HN 0.235 nan 8.150 nan 0.000 0.430 190 P HA 0.168 nan 4.420 nan 0.000 0.267 190 P C -0.701 176.638 177.300 0.066 0.000 1.205 190 P CA 0.392 63.522 63.100 0.050 0.000 0.765 190 P CB 0.160 31.878 31.700 0.030 0.000 0.828 191 H N 3.795 122.870 119.070 0.010 0.000 2.562 191 H HA 0.107 4.662 4.556 -0.001 0.000 0.352 191 H C 1.360 176.702 175.328 0.022 0.000 1.125 191 H CA -0.161 55.895 56.048 0.013 0.000 1.379 191 H CB 1.025 30.790 29.762 0.005 0.000 1.464 191 H HN 0.405 nan 8.280 nan 0.000 0.563 192 R N 3.213 123.478 120.500 -0.393 0.000 2.237 192 R HA -0.064 4.276 4.340 -0.001 0.000 0.219 192 R C -0.066 176.251 176.300 0.029 0.000 1.080 192 R CA 1.137 57.148 56.100 -0.149 0.000 0.995 192 R CB 0.216 30.413 30.300 -0.172 0.000 0.875 192 R HN 0.506 nan 8.270 nan 0.000 0.462 193 K N -0.753 119.776 120.400 0.216 0.000 2.792 193 K HA 0.176 4.496 4.320 -0.001 0.000 0.207 193 K C 0.120 176.838 176.600 0.197 0.000 1.103 193 K CA 0.346 56.764 56.287 0.218 0.000 1.048 193 K CB 1.248 33.874 32.500 0.211 0.000 0.777 193 K HN 0.328 nan 8.250 nan 0.000 0.468 194 G N 1.782 110.689 108.800 0.178 0.000 2.186 194 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.266 194 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.266 194 G C -0.114 174.812 174.900 0.044 0.000 0.982 194 G CA 0.707 45.865 45.100 0.096 0.000 0.670 194 G HN 0.483 nan 8.290 nan 0.000 0.533 195 D N 0.266 120.658 120.400 -0.012 0.000 2.344 195 D HA 0.348 4.987 4.640 -0.001 0.000 0.253 195 D C 1.521 177.732 176.300 -0.149 0.000 1.255 195 D CA -0.199 53.692 54.000 -0.181 0.000 0.894 195 D CB 0.459 41.006 40.800 -0.422 0.000 1.067 195 D HN 0.326 nan 8.370 nan 0.000 0.492 196 K N 2.588 122.944 120.400 -0.074 0.000 2.147 196 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 196 K C 1.913 178.480 176.600 -0.054 0.000 1.049 196 K CA 1.047 57.310 56.287 -0.041 0.000 0.936 196 K CB 0.365 32.850 32.500 -0.026 0.000 0.722 196 K HN 0.372 nan 8.250 nan 0.000 0.446 197 R N 0.076 120.527 120.500 -0.082 0.000 2.052 197 R HA 0.047 4.387 4.340 -0.001 0.000 0.226 197 R C 2.130 178.381 176.300 -0.083 0.000 1.145 197 R CA 0.755 56.814 56.100 -0.070 0.000 0.952 197 R CB -0.295 29.966 30.300 -0.066 0.000 0.847 197 R HN 0.050 nan 8.270 nan 0.000 0.431 198 R N 0.920 121.327 120.500 -0.155 0.000 2.355 198 R HA -0.039 4.301 4.340 -0.001 0.000 0.219 198 R C 1.926 178.199 176.300 -0.045 0.000 1.107 198 R CA 0.796 56.802 56.100 -0.157 0.000 1.021 198 R CB -0.195 29.899 30.300 -0.342 0.000 0.852 198 R HN 0.249 nan 8.270 nan 0.000 0.475 199 A N 0.932 123.730 122.820 -0.037 0.000 2.119 199 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 199 A C 0.701 178.308 177.584 0.039 0.000 1.153 199 A CA 0.635 52.712 52.037 0.067 0.000 0.692 199 A CB 0.049 19.079 19.000 0.051 0.000 0.799 199 A HN 0.024 nan 8.150 nan 0.000 0.458 200 R N -0.430 120.073 120.500 0.005 0.000 2.500 200 R HA 0.500 4.840 4.340 -0.001 0.000 0.275 200 R C 0.243 176.529 176.300 -0.023 0.000 1.051 200 R CA 0.083 56.178 56.100 -0.009 0.000 1.088 200 R CB 0.105 30.395 30.300 -0.017 0.000 1.063 200 R HN 0.198 nan 8.270 nan 0.000 0.511 201 A N 1.737 124.536 122.820 -0.035 0.000 2.540 201 A HA 0.110 4.429 4.320 -0.001 0.000 0.268 201 A C 1.443 178.961 177.584 -0.109 0.000 1.061 201 A CA 0.823 52.821 52.037 -0.065 0.000 0.821 201 A CB -0.305 18.660 19.000 -0.057 0.000 0.970 201 A HN 0.845 nan 8.150 nan 0.000 0.524 202 A N 3.197 125.914 122.820 -0.172 0.000 1.933 202 A HA 0.129 4.448 4.320 -0.001 0.000 0.218 202 A C 2.110 179.438 177.584 -0.427 0.000 1.175 202 A CA 1.967 53.835 52.037 -0.282 0.000 0.628 202 A CB -0.382 18.394 19.000 -0.375 0.000 0.814 202 A HN 1.770 nan 8.150 nan 0.000 0.444 203 A N -1.235 121.316 122.820 -0.448 0.000 2.275 203 A HA 0.248 4.568 4.320 -0.001 0.000 0.212 203 A C 1.083 178.595 177.584 -0.121 0.000 1.201 203 A CA 0.501 52.332 52.037 -0.343 0.000 0.843 203 A CB 0.059 18.879 19.000 -0.300 0.000 0.873 203 A HN 0.333 nan 8.150 nan 0.000 0.492 204 E N -0.278 119.862 120.200 -0.098 0.000 2.714 204 E HA 0.172 4.521 4.350 -0.001 0.000 0.219 204 E C -1.016 175.567 176.600 -0.028 0.000 0.979 204 E CA -0.015 56.357 56.400 -0.046 0.000 1.092 204 E CB 0.099 29.773 29.700 -0.044 0.000 1.049 204 E HN 0.655 nan 8.360 nan 0.000 0.487 205 N N 0.096 118.780 118.700 -0.026 0.000 2.277 205 N HA 0.420 5.159 4.740 -0.001 0.000 0.286 205 N C -0.983 174.533 175.510 0.010 0.000 1.140 205 N CA -0.567 52.477 53.050 -0.010 0.000 0.799 205 N CB 2.282 40.758 38.487 -0.018 0.000 1.596 205 N HN -0.140 nan 8.380 nan 0.000 0.473 206 I N 2.009 122.587 120.570 0.013 0.000 2.352 206 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 206 I C -0.493 175.632 176.117 0.012 0.000 1.036 206 I CA -0.091 61.222 61.300 0.022 0.000 1.336 206 I CB 0.433 38.445 38.000 0.020 0.000 1.407 206 I HN 0.320 nan 8.210 nan 0.000 0.497 207 I N 8.789 129.369 120.570 0.016 0.000 2.420 207 I HA 0.315 4.485 4.170 -0.001 0.000 0.282 207 I C -2.367 173.749 176.117 -0.003 0.000 1.019 207 I CA -2.042 59.258 61.300 0.002 0.000 1.130 207 I CB 1.555 39.553 38.000 -0.002 0.000 1.262 207 I HN 0.232 nan 8.210 nan 0.000 0.454 208 P HA 0.116 nan 4.420 nan 0.000 0.268 208 P C -0.994 176.291 177.300 -0.026 0.000 1.205 208 P CA -0.012 63.081 63.100 -0.012 0.000 0.771 208 P CB 0.481 32.173 31.700 -0.014 0.000 0.858 209 N N 0.509 119.193 118.700 -0.027 0.000 2.371 209 N HA 0.249 4.989 4.740 -0.001 0.000 0.280 209 N C -1.331 174.154 175.510 -0.041 0.000 1.084 209 N CA -0.386 52.637 53.050 -0.045 0.000 0.892 209 N CB 1.221 39.671 38.487 -0.062 0.000 1.653 209 N HN 0.065 nan 8.380 nan 0.000 0.480 210 S N 0.732 116.405 115.700 -0.045 0.000 2.564 210 S HA 0.422 4.892 4.470 -0.001 0.000 0.278 210 S C -0.209 174.367 174.600 -0.040 0.000 1.333 210 S CA 0.022 58.200 58.200 -0.036 0.000 1.048 210 S CB 0.697 63.877 63.200 -0.033 0.000 0.900 210 S HN 0.491 nan 8.310 nan 0.000 0.505 211 T N 0.864 115.402 114.554 -0.026 0.000 2.909 211 T HA 0.564 4.914 4.350 -0.001 0.000 0.299 211 T C 0.890 175.582 174.700 -0.012 0.000 1.073 211 T CA -0.342 61.744 62.100 -0.024 0.000 0.999 211 T CB 1.251 70.112 68.868 -0.012 0.000 1.098 211 T HN 0.578 nan 8.240 nan 0.000 0.477 212 G N 1.328 110.121 108.800 -0.011 0.000 3.042 212 G HA2 0.345 4.305 3.960 -0.001 0.000 0.212 212 G HA3 0.345 4.305 3.960 -0.001 0.000 0.212 212 G C 1.543 176.443 174.900 -0.001 0.000 1.166 212 G CA 0.681 45.778 45.100 -0.005 0.000 0.767 212 G HN 0.939 nan 8.290 nan 0.000 0.546 213 A N 1.378 124.198 122.820 -0.001 0.000 1.892 213 A HA 0.143 4.463 4.320 -0.001 0.000 0.218 213 A C 2.749 180.330 177.584 -0.005 0.000 1.188 213 A CA 2.372 54.408 52.037 -0.002 0.000 0.631 213 A CB -0.691 18.308 19.000 -0.003 0.000 0.822 213 A HN 0.672 nan 8.150 nan 0.000 0.447 214 A N -0.658 122.160 122.820 -0.003 0.000 1.872 214 A HA -0.053 4.266 4.320 -0.001 0.000 0.214 214 A C 2.091 179.673 177.584 -0.004 0.000 1.187 214 A CA 1.696 53.730 52.037 -0.005 0.000 0.614 214 A CB -0.372 18.626 19.000 -0.003 0.000 0.826 214 A HN 0.501 nan 8.150 nan 0.000 0.442 215 K N -0.227 120.171 120.400 -0.002 0.000 2.147 215 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 215 K C 1.484 178.084 176.600 0.000 0.000 1.049 215 K CA 1.165 57.452 56.287 -0.001 0.000 0.936 215 K CB -0.177 32.322 32.500 -0.000 0.000 0.722 215 K HN 0.402 nan 8.250 nan 0.000 0.446 216 A N 0.293 123.114 122.820 0.002 0.000 2.507 216 A HA 0.120 4.440 4.320 -0.001 0.000 0.270 216 A C 1.417 179.003 177.584 0.003 0.000 1.318 216 A CA -0.170 51.870 52.037 0.005 0.000 0.924 216 A CB -0.200 18.806 19.000 0.010 0.000 1.061 216 A HN 0.177 nan 8.150 nan 0.000 0.516 217 I N 0.036 120.605 120.570 -0.002 0.000 2.493 217 I HA -0.060 4.109 4.170 -0.001 0.000 0.254 217 I C 2.168 178.279 176.117 -0.009 0.000 1.160 217 I CA 1.449 62.744 61.300 -0.008 0.000 1.445 217 I CB -0.269 37.723 38.000 -0.014 0.000 1.086 217 I HN 0.280 nan 8.210 nan 0.000 0.433 218 G N 0.018 108.814 108.800 -0.006 0.000 2.498 218 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 218 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 218 G C 1.702 176.599 174.900 -0.004 0.000 1.119 218 G CA 0.379 45.475 45.100 -0.006 0.000 0.766 218 G HN 0.367 nan 8.290 nan 0.000 0.552 219 K N -0.186 120.215 120.400 0.002 0.000 2.148 219 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 219 K C 2.252 178.854 176.600 0.003 0.000 1.050 219 K CA 0.814 57.105 56.287 0.007 0.000 0.942 219 K CB 0.047 32.556 32.500 0.017 0.000 0.724 219 K HN 0.293 nan 8.250 nan 0.000 0.446 220 V N 0.854 120.767 119.914 -0.003 0.000 2.672 220 V HA 0.060 4.179 4.120 -0.001 0.000 0.242 220 V C 0.994 177.071 176.094 -0.028 0.000 1.059 220 V CA 0.709 63.002 62.300 -0.012 0.000 1.081 220 V CB 0.235 32.052 31.823 -0.009 0.000 0.752 220 V HN 0.142 nan 8.190 nan 0.000 0.472 221 I N 0.839 121.393 120.570 -0.027 0.000 2.595 221 I HA 0.259 4.429 4.170 -0.001 0.000 0.275 221 I C -2.038 174.064 176.117 -0.025 0.000 1.092 221 I CA -1.524 59.756 61.300 -0.034 0.000 1.145 221 I CB 1.762 39.737 38.000 -0.041 0.000 1.276 221 I HN 0.079 nan 8.210 nan 0.000 0.497 222 P HA -0.230 nan 4.420 nan 0.000 0.216 222 P C 1.344 178.635 177.300 -0.016 0.000 1.150 222 P CA 1.300 64.390 63.100 -0.017 0.000 0.843 222 P CB 0.118 31.808 31.700 -0.017 0.000 0.787 223 E N 0.512 120.700 120.200 -0.020 0.000 2.516 223 E HA -0.110 4.240 4.350 -0.001 0.000 0.199 223 E C 1.309 177.901 176.600 -0.013 0.000 1.069 223 E CA 0.788 57.177 56.400 -0.017 0.000 0.876 223 E CB -0.798 28.890 29.700 -0.021 0.000 0.843 223 E HN 0.434 nan 8.360 nan 0.000 0.530 224 I N -1.962 118.600 120.570 -0.013 0.000 3.947 224 I HA 0.327 4.497 4.170 -0.001 0.000 0.327 224 I C -0.130 175.983 176.117 -0.007 0.000 1.519 224 I CA -0.835 60.459 61.300 -0.009 0.000 1.122 224 I CB 0.257 38.251 38.000 -0.010 0.000 1.146 224 I HN -0.339 nan 8.210 nan 0.000 0.442 225 D N 2.850 123.246 120.400 -0.007 0.000 2.531 225 D HA 0.207 4.847 4.640 -0.001 0.000 0.239 225 D C 1.530 177.828 176.300 -0.003 0.000 1.144 225 D CA 2.126 56.123 54.000 -0.005 0.000 0.869 225 D CB 0.772 41.569 40.800 -0.004 0.000 1.160 225 D HN 0.637 nan 8.370 nan 0.000 0.484 226 G N 3.746 112.544 108.800 -0.002 0.000 2.179 226 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 226 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 226 G C 1.084 175.983 174.900 -0.001 0.000 0.977 226 G CA 0.582 45.681 45.100 -0.001 0.000 0.641 226 G HN 0.585 nan 8.290 nan 0.000 0.533 227 K N -0.599 119.800 120.400 -0.001 0.000 2.367 227 K HA 0.425 4.744 4.320 -0.001 0.000 0.194 227 K C 0.746 177.346 176.600 -0.000 0.000 1.027 227 K CA 0.281 56.568 56.287 -0.000 0.000 1.075 227 K CB 0.355 32.855 32.500 0.001 0.000 0.845 227 K HN 0.411 nan 8.250 nan 0.000 0.529 228 L N 0.240 121.462 121.223 -0.002 0.000 2.354 228 L HA 0.465 4.805 4.340 -0.001 0.000 0.264 228 L C -0.719 176.150 176.870 -0.002 0.000 1.008 228 L CA -0.952 53.887 54.840 -0.002 0.000 0.819 228 L CB 1.799 43.856 42.059 -0.003 0.000 1.339 228 L HN -0.117 nan 8.230 nan 0.000 0.420 229 D N -0.442 119.957 120.400 -0.002 0.000 2.677 229 D HA 0.804 5.444 4.640 -0.001 0.000 0.298 229 D C -0.708 175.591 176.300 -0.001 0.000 1.250 229 D CA 0.323 54.322 54.000 -0.002 0.000 0.888 229 D CB 2.937 43.735 40.800 -0.002 0.000 1.397 229 D HN 0.747 nan 8.370 nan 0.000 0.461 230 G N -1.483 107.317 108.800 -0.001 0.000 2.352 230 G HA2 0.534 4.493 3.960 -0.001 0.000 0.283 230 G HA3 0.534 4.493 3.960 -0.001 0.000 0.283 230 G C -0.789 174.112 174.900 0.002 0.000 1.308 230 G CA 0.147 45.248 45.100 0.001 0.000 0.892 230 G HN 0.784 nan 8.290 nan 0.000 0.504 231 G N -1.654 107.149 108.800 0.006 0.000 2.706 231 G HA2 1.012 4.972 3.960 -0.001 0.000 0.307 231 G HA3 1.012 4.972 3.960 -0.001 0.000 0.307 231 G C -0.903 174.008 174.900 0.017 0.000 1.307 231 G CA 0.557 45.660 45.100 0.005 0.000 0.790 231 G HN 2.131 nan 8.290 nan 0.000 0.503 232 A N -0.794 122.033 122.820 0.013 0.000 2.454 232 A HA 0.829 5.149 4.320 -0.001 0.000 0.302 232 A C -1.233 176.364 177.584 0.023 0.000 1.079 232 A CA -0.562 51.493 52.037 0.031 0.000 0.731 232 A CB 2.101 21.108 19.000 0.012 0.000 1.299 232 A HN 0.407 nan 8.150 nan 0.000 0.413 233 Q N 1.518 121.346 119.800 0.045 0.000 2.321 233 Q HA 0.387 4.726 4.340 -0.001 0.000 0.270 233 Q C -1.003 175.042 176.000 0.075 0.000 1.032 233 Q CA -0.722 55.105 55.803 0.041 0.000 0.784 233 Q CB 2.143 30.902 28.738 0.035 0.000 1.264 233 Q HN 0.663 nan 8.270 nan 0.000 0.448 234 R N 1.304 121.842 120.500 0.064 0.000 2.265 234 R HA 0.481 4.821 4.340 -0.001 0.000 0.314 234 R C 0.293 176.663 176.300 0.116 0.000 1.053 234 R CA -0.291 55.874 56.100 0.108 0.000 0.931 234 R CB 0.567 30.917 30.300 0.085 0.000 1.024 234 R HN 0.518 nan 8.270 nan 0.000 0.457 235 V N 0.190 120.197 119.914 0.155 0.000 3.126 235 V HA 0.601 4.721 4.120 -0.001 0.000 0.314 235 V C -2.484 173.750 176.094 0.234 0.000 1.138 235 V CA -2.709 59.675 62.300 0.140 0.000 1.034 235 V CB 2.553 34.433 31.823 0.096 0.000 1.075 235 V HN 0.426 nan 8.190 nan 0.000 0.442 236 P HA 0.260 nan 4.420 nan 0.000 0.225 236 P C -0.429 177.036 177.300 0.275 0.000 1.768 236 P CA 0.223 63.497 63.100 0.290 0.000 0.943 236 P CB -0.303 31.472 31.700 0.125 0.000 1.936 237 V N -2.708 117.326 119.914 0.200 0.000 2.680 237 V HA 0.760 4.879 4.120 -0.001 0.000 0.309 237 V C 1.107 177.014 176.094 -0.310 0.000 1.052 237 V CA -0.832 61.476 62.300 0.014 0.000 0.908 237 V CB 1.637 33.447 31.823 -0.022 0.000 1.001 237 V HN 0.036 nan 8.190 nan 0.000 0.431 238 A N 2.684 125.288 122.820 -0.360 0.000 2.014 238 A HA 0.344 4.663 4.320 -0.001 0.000 0.218 238 A C 1.179 178.501 177.584 -0.438 0.000 1.163 238 A CA 1.641 53.292 52.037 -0.642 0.000 0.652 238 A CB -0.149 18.700 19.000 -0.253 0.000 0.808 238 A HN 1.164 nan 8.150 nan 0.000 0.449 239 T N -2.557 111.838 114.554 -0.265 0.000 2.830 239 T HA 0.537 4.887 4.350 -0.001 0.000 0.322 239 T C -0.870 173.725 174.700 -0.175 0.000 1.501 239 T CA 0.579 62.554 62.100 -0.207 0.000 1.036 239 T CB 1.363 70.147 68.868 -0.140 0.000 1.379 239 T HN 1.842 nan 8.240 nan 0.000 0.493 240 G N 1.949 110.625 108.800 -0.207 0.000 3.363 240 G HA2 0.317 4.276 3.960 -0.001 0.000 0.685 240 G HA3 0.317 4.276 3.960 -0.001 0.000 0.685 240 G C -0.807 173.953 174.900 -0.235 0.000 1.199 240 G CA -0.189 44.809 45.100 -0.171 0.000 0.946 240 G HN 0.848 nan 8.290 nan 0.000 0.558 241 S N 0.106 115.584 115.700 -0.371 0.000 2.595 241 S HA 0.859 5.328 4.470 -0.001 0.000 0.281 241 S C -0.815 173.614 174.600 -0.285 0.000 1.117 241 S CA -0.787 57.077 58.200 -0.560 0.000 0.873 241 S CB 2.133 64.513 63.200 -1.366 0.000 1.108 241 S HN 1.496 nan 8.310 nan 0.000 0.477 242 L N 1.561 122.666 121.223 -0.196 0.000 2.386 242 L HA 0.674 5.014 4.340 -0.001 0.000 0.271 242 L C -0.841 176.019 176.870 -0.016 0.000 0.993 242 L CA 0.152 54.845 54.840 -0.245 0.000 0.819 242 L CB 2.086 43.756 42.059 -0.649 0.000 1.294 242 L HN 0.636 nan 8.230 nan 0.000 0.414 243 T N 3.775 118.353 114.554 0.040 0.000 2.756 243 T HA 0.423 4.773 4.350 -0.001 0.000 0.290 243 T C -0.617 174.032 174.700 -0.084 0.000 0.985 243 T CA -0.392 61.732 62.100 0.040 0.000 0.955 243 T CB 0.653 69.562 68.868 0.068 0.000 0.930 243 T HN 0.566 nan 8.240 nan 0.000 0.451 244 E N 2.163 122.317 120.200 -0.076 0.000 2.216 244 E HA 0.542 4.891 4.350 -0.001 0.000 0.279 244 E C -1.013 175.566 176.600 -0.034 0.000 0.997 244 E CA -0.845 55.507 56.400 -0.081 0.000 0.817 244 E CB 1.679 31.328 29.700 -0.084 0.000 1.096 244 E HN 0.233 nan 8.360 nan 0.000 0.393 245 L N 2.140 123.350 121.223 -0.021 0.000 2.409 245 L HA 0.388 4.728 4.340 -0.001 0.000 0.272 245 L C -1.190 175.681 176.870 0.001 0.000 0.980 245 L CA -0.113 54.727 54.840 0.001 0.000 0.826 245 L CB 2.258 44.331 42.059 0.023 0.000 1.268 245 L HN 0.401 nan 8.230 nan 0.000 0.407 246 T N 4.807 119.359 114.554 -0.004 0.000 2.792 246 T HA 0.730 5.080 4.350 -0.001 0.000 0.280 246 T C -0.661 174.036 174.700 -0.006 0.000 0.990 246 T CA -0.436 61.659 62.100 -0.008 0.000 0.960 246 T CB 1.364 70.224 68.868 -0.013 0.000 0.939 246 T HN 0.579 nan 8.240 nan 0.000 0.439 247 V N 0.562 120.471 119.914 -0.009 0.000 3.130 247 V HA 0.909 5.028 4.120 -0.001 0.000 0.310 247 V C -0.869 175.216 176.094 -0.014 0.000 1.158 247 V CA -1.018 61.277 62.300 -0.007 0.000 1.029 247 V CB 1.980 33.803 31.823 -0.001 0.000 1.057 247 V HN 0.561 nan 8.190 nan 0.000 0.436 248 V N 3.451 123.361 119.914 -0.007 0.000 2.417 248 V HA 0.559 4.679 4.120 -0.001 0.000 0.291 248 V C -0.067 176.029 176.094 0.003 0.000 1.024 248 V CA -0.362 61.934 62.300 -0.007 0.000 0.861 248 V CB 1.195 33.018 31.823 -0.001 0.000 0.985 248 V HN 0.797 nan 8.190 nan 0.000 0.436 249 L N 3.004 124.227 121.223 -0.000 0.000 2.334 249 L HA 0.536 4.876 4.340 -0.001 0.000 0.270 249 L C 1.272 178.166 176.870 0.041 0.000 1.018 249 L CA -0.582 54.276 54.840 0.030 0.000 0.811 249 L CB 1.836 43.904 42.059 0.015 0.000 1.271 249 L HN 0.603 nan 8.230 nan 0.000 0.443 250 E N 0.567 120.805 120.200 0.064 0.000 2.028 250 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 250 E C -0.100 176.535 176.600 0.058 0.000 0.988 250 E CA 0.920 57.352 56.400 0.053 0.000 0.799 250 E CB 0.073 29.803 29.700 0.050 0.000 0.755 250 E HN 0.401 nan 8.360 nan 0.000 0.447 251 K N 2.270 122.727 120.400 0.096 0.000 2.366 251 K HA -0.021 4.298 4.320 -0.001 0.000 0.279 251 K C 0.640 177.277 176.600 0.061 0.000 1.098 251 K CA 0.116 56.464 56.287 0.102 0.000 1.087 251 K CB 0.420 33.040 32.500 0.200 0.000 0.901 251 K HN 0.128 nan 8.250 nan 0.000 0.463 252 Q N 1.452 121.275 119.800 0.038 0.000 2.320 252 Q HA -0.019 4.320 4.340 -0.001 0.000 0.201 252 Q C -0.446 175.563 176.000 0.015 0.000 0.910 252 Q CA 0.606 56.420 55.803 0.018 0.000 0.946 252 Q CB 0.374 29.119 28.738 0.013 0.000 1.062 252 Q HN 0.463 nan 8.270 nan 0.000 0.503 253 D N 0.663 121.081 120.400 0.030 0.000 2.551 253 D HA 0.209 4.848 4.640 -0.001 0.000 0.294 253 D C -0.838 175.485 176.300 0.039 0.000 1.201 253 D CA -0.074 53.943 54.000 0.030 0.000 0.941 253 D CB 0.550 41.370 40.800 0.034 0.000 0.995 253 D HN -0.180 nan 8.370 nan 0.000 0.502 254 V N 0.088 120.006 119.914 0.006 0.000 2.881 254 V HA 0.755 4.874 4.120 -0.001 0.000 0.316 254 V C 0.649 176.732 176.094 -0.019 0.000 1.070 254 V CA -0.916 61.374 62.300 -0.016 0.000 0.976 254 V CB 1.927 33.658 31.823 -0.153 0.000 1.038 254 V HN 0.383 nan 8.190 nan 0.000 0.446 255 T N -1.770 112.779 114.554 -0.007 0.000 2.906 255 T HA 0.510 4.859 4.350 -0.001 0.000 0.295 255 T C 0.764 175.466 174.700 0.003 0.000 1.061 255 T CA -0.436 61.666 62.100 0.004 0.000 1.000 255 T CB 1.661 70.546 68.868 0.027 0.000 1.103 255 T HN 0.230 nan 8.240 nan 0.000 0.486 256 V N 1.445 121.369 119.914 0.016 0.000 2.313 256 V HA -0.212 3.908 4.120 -0.001 0.000 0.253 256 V C 2.611 178.752 176.094 0.078 0.000 1.070 256 V CA 2.375 64.701 62.300 0.043 0.000 1.057 256 V CB -1.016 30.832 31.823 0.043 0.000 0.653 256 V HN 0.917 nan 8.190 nan 0.000 0.450 257 E N -0.403 119.839 120.200 0.071 0.000 2.072 257 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 257 E C 2.288 178.946 176.600 0.097 0.000 0.985 257 E CA 1.079 57.530 56.400 0.085 0.000 0.801 257 E CB -0.305 29.434 29.700 0.065 0.000 0.750 257 E HN 0.666 nan 8.360 nan 0.000 0.452 258 Q N -0.167 119.693 119.800 0.101 0.000 2.084 258 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 258 Q C 2.193 178.332 176.000 0.232 0.000 0.978 258 Q CA 1.361 57.261 55.803 0.161 0.000 0.844 258 Q CB -0.017 28.847 28.738 0.210 0.000 0.898 258 Q HN 0.140 nan 8.270 nan 0.000 0.426 259 V N 1.586 121.577 119.914 0.127 0.000 2.261 259 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 259 V C 1.746 177.914 176.094 0.123 0.000 1.047 259 V CA 1.844 64.192 62.300 0.080 0.000 1.015 259 V CB -0.581 31.216 31.823 -0.043 0.000 0.642 259 V HN 0.406 nan 8.190 nan 0.000 0.446 260 N N -0.048 118.766 118.700 0.191 0.000 2.166 260 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 260 N C 1.899 177.477 175.510 0.113 0.000 1.019 260 N CA 1.454 54.687 53.050 0.306 0.000 0.856 260 N CB -0.284 38.444 38.487 0.402 0.000 0.993 260 N HN 0.562 nan 8.380 nan 0.000 0.426 261 E N 0.873 121.106 120.200 0.054 0.000 2.077 261 E HA 0.009 4.358 4.350 -0.001 0.000 0.193 261 E C 1.796 178.346 176.600 -0.084 0.000 0.989 261 E CA 1.214 57.587 56.400 -0.046 0.000 0.800 261 E CB -0.262 29.439 29.700 0.002 0.000 0.746 261 E HN 0.329 nan 8.360 nan 0.000 0.452 262 A N 0.165 122.985 122.820 -0.000 0.000 1.969 262 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 262 A C 2.082 179.623 177.584 -0.072 0.000 1.169 262 A CA 1.557 53.587 52.037 -0.013 0.000 0.635 262 A CB -0.396 18.665 19.000 0.101 0.000 0.810 262 A HN 0.234 nan 8.150 nan 0.000 0.445 263 M N -0.330 119.175 119.600 -0.159 0.000 2.077 263 M HA -0.099 4.381 4.480 -0.001 0.000 0.261 263 M C 2.112 178.250 176.300 -0.270 0.000 1.070 263 M CA 1.968 57.113 55.300 -0.259 0.000 1.125 263 M CB -1.249 30.829 32.600 -0.871 0.000 1.339 263 M HN 0.562 nan 8.290 nan 0.000 0.409 264 K N 0.996 121.100 120.400 -0.493 0.000 2.034 264 K HA -0.204 4.116 4.320 -0.001 0.000 0.214 264 K C 1.169 177.549 176.600 -0.367 0.000 1.051 264 K CA 2.114 57.927 56.287 -0.789 0.000 0.931 264 K CB -0.235 31.627 32.500 -1.063 0.000 0.715 264 K HN 0.469 nan 8.250 nan 0.000 0.446 265 N N -0.577 117.982 118.700 -0.235 0.000 2.501 265 N HA 0.010 4.749 4.740 -0.001 0.000 0.195 265 N C 0.393 175.865 175.510 -0.064 0.000 1.213 265 N CA 0.208 53.179 53.050 -0.131 0.000 0.864 265 N CB 0.461 38.884 38.487 -0.106 0.000 0.999 265 N HN 0.222 nan 8.380 nan 0.000 0.454 266 A N 0.346 123.148 122.820 -0.030 0.000 2.469 266 A HA 0.137 4.456 4.320 -0.001 0.000 0.245 266 A C 0.789 178.473 177.584 0.167 0.000 1.221 266 A CA -0.508 51.582 52.037 0.088 0.000 0.946 266 A CB 0.082 19.183 19.000 0.169 0.000 1.049 266 A HN 0.235 nan 8.150 nan 0.000 0.529 267 S N 1.625 117.333 115.700 0.013 0.000 2.558 267 S HA 0.369 4.838 4.470 -0.001 0.000 0.288 267 S C -0.020 174.649 174.600 0.115 0.000 1.318 267 S CA 0.344 58.540 58.200 -0.007 0.000 1.056 267 S CB 0.251 63.388 63.200 -0.105 0.000 0.853 267 S HN 0.742 nan 8.310 nan 0.000 0.505 268 N N 0.243 119.063 118.700 0.201 0.000 3.344 268 N HA 0.249 4.988 4.740 -0.001 0.000 0.296 268 N C 0.062 175.778 175.510 0.344 0.000 1.571 268 N CA -0.773 52.413 53.050 0.226 0.000 0.844 268 N CB -0.050 38.557 38.487 0.199 0.000 1.718 268 N HN 0.525 nan 8.380 nan 0.000 0.589 269 E N -0.315 120.055 120.200 0.284 0.000 2.187 269 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 269 E C 0.647 177.461 176.600 0.355 0.000 1.004 269 E CA 1.993 58.540 56.400 0.244 0.000 0.813 269 E CB -0.323 29.457 29.700 0.135 0.000 0.736 269 E HN 0.492 nan 8.360 nan 0.000 0.468 270 S N -0.498 115.433 115.700 0.386 0.000 2.503 270 S HA 0.094 4.564 4.470 -0.001 0.000 0.217 270 S C -0.123 174.783 174.600 0.511 0.000 0.999 270 S CA -0.056 58.381 58.200 0.395 0.000 0.914 270 S CB 0.204 63.601 63.200 0.329 0.000 0.782 270 S HN 0.202 nan 8.310 nan 0.000 0.520 271 F N 2.173 122.284 119.950 0.267 0.000 2.716 271 F HA 0.638 5.164 4.527 -0.001 0.000 0.354 271 F C 0.161 175.915 175.800 -0.076 0.000 1.168 271 F CA -1.483 56.586 58.000 0.115 0.000 1.045 271 F CB 0.361 39.413 39.000 0.086 0.000 1.311 271 F HN -0.003 nan 8.300 nan 0.000 0.477 272 G N 3.375 111.789 108.800 -0.643 0.000 2.502 272 G HA2 0.381 4.341 3.960 -0.001 0.000 0.305 272 G HA3 0.381 4.341 3.960 -0.001 0.000 0.305 272 G C -2.275 172.271 174.900 -0.590 0.000 1.190 272 G CA -0.433 43.994 45.100 -1.121 0.000 0.933 272 G HN 0.585 nan 8.290 nan 0.000 0.503 273 Y N -0.490 119.517 120.300 -0.489 0.000 2.442 273 Y HA 0.624 5.174 4.550 -0.000 0.000 0.344 273 Y C -0.215 175.618 175.900 -0.112 0.000 0.976 273 Y CA -0.712 57.247 58.100 -0.235 0.000 1.040 273 Y CB 2.574 40.915 38.460 -0.198 0.000 1.228 273 Y HN 0.718 nan 8.280 nan 0.000 0.451 274 T N 3.877 118.088 114.554 -0.571 0.000 2.909 274 T HA 0.363 4.712 4.350 -0.001 0.000 0.299 274 T C -0.457 173.914 174.700 -0.548 0.000 1.073 274 T CA -0.460 61.398 62.100 -0.403 0.000 0.999 274 T CB 1.549 70.305 68.868 -0.187 0.000 1.098 274 T HN 0.868 nan 8.240 nan 0.000 0.477 275 E N 1.464 121.497 120.200 -0.279 0.000 2.603 275 E HA 0.183 4.533 4.350 -0.001 0.000 0.211 275 E C -0.823 175.726 176.600 -0.085 0.000 0.995 275 E CA -0.302 56.000 56.400 -0.164 0.000 0.990 275 E CB 0.548 30.230 29.700 -0.030 0.000 1.036 275 E HN 0.524 nan 8.360 nan 0.000 0.475 276 D N 1.158 121.505 120.400 -0.089 0.000 2.181 276 D HA 0.099 4.738 4.640 -0.001 0.000 0.248 276 D C -0.209 176.058 176.300 -0.055 0.000 1.020 276 D CA -0.285 53.679 54.000 -0.060 0.000 0.891 276 D CB 1.241 42.005 40.800 -0.061 0.000 1.187 276 D HN -0.044 nan 8.370 nan 0.000 0.443 277 E N 1.373 121.551 120.200 -0.036 0.000 2.222 277 E HA 0.124 4.473 4.350 -0.001 0.000 0.312 277 E C 0.358 176.936 176.600 -0.037 0.000 1.263 277 E CA -0.129 56.263 56.400 -0.013 0.000 1.356 277 E CB -0.359 29.338 29.700 -0.006 0.000 1.180 277 E HN 0.413 nan 8.360 nan 0.000 0.494 278 I N -1.693 118.827 120.570 -0.083 0.000 3.156 278 I HA 0.431 4.601 4.170 -0.001 0.000 0.306 278 I C 0.414 176.344 176.117 -0.311 0.000 1.048 278 I CA -1.027 60.136 61.300 -0.228 0.000 1.207 278 I CB 0.708 38.492 38.000 -0.361 0.000 1.456 278 I HN -0.070 nan 8.210 nan 0.000 0.616 279 V N -0.722 118.902 119.914 -0.484 0.000 3.164 279 V HA 0.456 4.576 4.120 -0.001 0.000 0.313 279 V C 1.188 176.751 176.094 -0.884 0.000 1.188 279 V CA 0.015 62.011 62.300 -0.507 0.000 1.058 279 V CB 0.858 32.574 31.823 -0.179 0.000 1.110 279 V HN 1.017 nan 8.190 nan 0.000 0.453 280 S N 0.692 116.035 115.700 -0.595 0.000 2.370 280 S HA -0.212 4.258 4.470 -0.001 0.000 0.226 280 S C 1.880 176.289 174.600 -0.317 0.000 1.033 280 S CA 2.109 60.060 58.200 -0.414 0.000 1.011 280 S CB -1.133 62.070 63.200 0.006 0.000 0.852 280 S HN 1.866 nan 8.310 nan 0.000 0.457 281 S N 1.443 117.002 115.700 -0.236 0.000 2.515 281 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 281 S C 1.069 175.559 174.600 -0.183 0.000 0.987 281 S CA 0.787 58.887 58.200 -0.166 0.000 0.936 281 S CB -0.503 62.629 63.200 -0.114 0.000 0.766 281 S HN 0.531 nan 8.310 nan 0.000 0.528 282 D N 1.663 121.901 120.400 -0.270 0.000 2.355 282 D HA 0.032 4.672 4.640 -0.001 0.000 0.218 282 D C 1.743 177.919 176.300 -0.206 0.000 1.004 282 D CA 0.898 54.756 54.000 -0.237 0.000 0.880 282 D CB 0.461 41.089 40.800 -0.288 0.000 0.911 282 D HN 0.603 nan 8.370 nan 0.000 0.528 283 V N -2.152 117.631 119.914 -0.218 0.000 3.578 283 V HA 0.171 4.290 4.120 -0.001 0.000 0.290 283 V C 0.681 176.748 176.094 -0.046 0.000 1.376 283 V CA -0.346 61.893 62.300 -0.102 0.000 1.083 283 V CB -0.016 31.772 31.823 -0.059 0.000 0.911 283 V HN -0.247 nan 8.190 nan 0.000 0.433 284 V N 3.147 123.017 119.914 -0.072 0.000 2.493 284 V HA 0.507 4.627 4.120 -0.001 0.000 0.292 284 V C 1.709 177.787 176.094 -0.026 0.000 1.016 284 V CA 1.496 63.767 62.300 -0.048 0.000 1.097 284 V CB -0.326 31.461 31.823 -0.060 0.000 0.947 284 V HN 0.980 nan 8.190 nan 0.000 0.479 285 G N 4.125 112.921 108.800 -0.007 0.000 2.175 285 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 285 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 285 G C 0.130 175.030 174.900 0.000 0.000 0.982 285 G CA 0.226 45.325 45.100 -0.002 0.000 0.641 285 G HN 0.934 nan 8.290 nan 0.000 0.527 286 M N 0.298 119.910 119.600 0.020 0.000 2.241 286 M HA 0.668 5.148 4.480 -0.001 0.000 0.335 286 M C 1.303 177.616 176.300 0.022 0.000 1.122 286 M CA 0.734 56.049 55.300 0.025 0.000 1.164 286 M CB 1.168 33.832 32.600 0.106 0.000 1.459 286 M HN 0.404 nan 8.290 nan 0.000 0.461 287 T N -1.680 112.828 114.554 -0.077 0.000 3.054 287 T HA 0.278 4.627 4.350 -0.001 0.000 0.255 287 T C -0.053 174.609 174.700 -0.062 0.000 1.035 287 T CA -0.332 61.717 62.100 -0.085 0.000 0.941 287 T CB -0.573 68.211 68.868 -0.140 0.000 1.026 287 T HN 0.663 nan 8.240 nan 0.000 0.533 288 Y N 1.293 121.654 120.300 0.102 0.000 2.497 288 Y HA 0.449 4.999 4.550 -0.001 0.000 0.334 288 Y C 1.958 177.962 175.900 0.174 0.000 1.199 288 Y CA -0.258 57.930 58.100 0.147 0.000 1.425 288 Y CB 0.664 39.226 38.460 0.170 0.000 1.291 288 Y HN 0.171 nan 8.280 nan 0.000 0.562 289 G N 0.800 109.810 108.800 0.350 0.000 2.484 289 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.218 289 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.218 289 G C 0.165 175.244 174.900 0.298 0.000 1.130 289 G CA 0.682 45.946 45.100 0.275 0.000 0.784 289 G HN 0.456 nan 8.290 nan 0.000 0.543 290 S N -1.202 114.731 115.700 0.389 0.000 2.543 290 S HA 0.516 4.985 4.470 -0.001 0.000 0.271 290 S C -2.016 172.845 174.600 0.436 0.000 1.148 290 S CA -0.679 57.768 58.200 0.411 0.000 0.914 290 S CB 1.513 64.936 63.200 0.371 0.000 1.096 290 S HN 0.244 nan 8.310 nan 0.000 0.471 291 L N 5.403 126.839 121.223 0.354 0.000 2.318 291 L HA 0.645 4.985 4.340 -0.001 0.000 0.277 291 L C -0.986 176.016 176.870 0.221 0.000 1.008 291 L CA -0.477 54.465 54.840 0.171 0.000 0.846 291 L CB 0.686 42.854 42.059 0.182 0.000 1.220 291 L HN 0.705 nan 8.230 nan 0.000 0.423 292 F N 4.329 124.258 119.950 -0.036 0.000 2.543 292 F HA 0.250 4.777 4.527 -0.000 0.000 0.375 292 F C 0.360 176.108 175.800 -0.086 0.000 1.075 292 F CA 0.137 58.144 58.000 0.011 0.000 1.225 292 F CB 0.461 39.456 39.000 -0.008 0.000 1.099 292 F HN 0.579 nan 8.300 nan 0.000 0.561 293 D N 5.417 125.403 120.400 -0.690 0.000 2.473 293 D HA 0.315 4.955 4.640 -0.001 0.000 0.226 293 D C 0.629 176.525 176.300 -0.673 0.000 1.089 293 D CA -0.049 53.674 54.000 -0.461 0.000 0.883 293 D CB 1.370 42.109 40.800 -0.102 0.000 1.029 293 D HN 0.672 nan 8.370 nan 0.000 0.517 294 A N 2.717 125.237 122.820 -0.501 0.000 2.067 294 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 294 A C 1.981 179.488 177.584 -0.128 0.000 1.158 294 A CA 1.784 53.695 52.037 -0.211 0.000 0.661 294 A CB -0.651 18.300 19.000 -0.080 0.000 0.801 294 A HN 0.617 nan 8.150 nan 0.000 0.452 295 T N -2.888 111.581 114.554 -0.141 0.000 3.098 295 T HA -0.072 4.278 4.350 -0.001 0.000 0.266 295 T C 1.403 176.058 174.700 -0.075 0.000 1.145 295 T CA 1.441 63.499 62.100 -0.071 0.000 1.092 295 T CB -0.236 68.607 68.868 -0.042 0.000 0.908 295 T HN 0.612 nan 8.240 nan 0.000 0.526 296 Q N 0.502 120.218 119.800 -0.140 0.000 2.247 296 Q HA 0.156 4.496 4.340 -0.001 0.000 0.211 296 Q C -0.102 175.831 176.000 -0.111 0.000 0.861 296 Q CA -0.085 55.640 55.803 -0.131 0.000 0.949 296 Q CB 0.681 29.308 28.738 -0.186 0.000 1.115 296 Q HN 0.418 nan 8.270 nan 0.000 0.507 297 T N 3.236 117.739 114.554 -0.086 0.000 2.853 297 T HA 0.178 4.527 4.350 -0.001 0.000 0.298 297 T C -0.014 174.687 174.700 0.002 0.000 0.978 297 T CA 0.177 62.276 62.100 -0.001 0.000 1.152 297 T CB 0.186 69.121 68.868 0.112 0.000 0.914 297 T HN 0.248 nan 8.240 nan 0.000 0.539 298 R N 1.039 121.536 120.500 -0.004 0.000 2.795 298 R HA 0.735 5.075 4.340 -0.001 0.000 0.275 298 R C -1.759 174.532 176.300 -0.014 0.000 0.981 298 R CA -1.127 54.969 56.100 -0.007 0.000 0.917 298 R CB 1.265 31.558 30.300 -0.013 0.000 1.202 298 R HN 0.290 nan 8.270 nan 0.000 0.469 299 V N 3.275 123.179 119.914 -0.015 0.000 2.313 299 V HA 0.355 4.475 4.120 -0.001 0.000 0.278 299 V C -0.100 175.982 176.094 -0.019 0.000 1.017 299 V CA -0.529 61.756 62.300 -0.026 0.000 0.823 299 V CB 0.913 32.718 31.823 -0.029 0.000 1.010 299 V HN 0.678 nan 8.190 nan 0.000 0.443 300 M N 3.656 123.244 119.600 -0.020 0.000 2.537 300 M HA 0.643 5.122 4.480 -0.001 0.000 0.324 300 M C 0.191 176.482 176.300 -0.014 0.000 1.187 300 M CA -0.302 54.989 55.300 -0.015 0.000 0.993 300 M CB 2.146 34.737 32.600 -0.015 0.000 1.666 300 M HN 0.629 nan 8.290 nan 0.000 0.461 301 S N 0.565 116.259 115.700 -0.010 0.000 2.664 301 S HA 0.793 5.263 4.470 -0.001 0.000 0.304 301 S C -0.095 174.501 174.600 -0.007 0.000 1.099 301 S CA -0.806 57.389 58.200 -0.009 0.000 1.003 301 S CB 2.061 65.258 63.200 -0.006 0.000 1.092 301 S HN 0.544 nan 8.310 nan 0.000 0.525 302 V N 0.119 120.029 119.914 -0.006 0.000 3.415 302 V HA 0.592 4.711 4.120 -0.001 0.000 0.204 302 V C 0.969 177.061 176.094 -0.004 0.000 1.365 302 V CA 0.715 63.012 62.300 -0.005 0.000 1.310 302 V CB 0.322 32.142 31.823 -0.006 0.000 1.231 302 V HN 1.187 nan 8.190 nan 0.000 0.538 306 Q N 3.989 123.784 119.800 -0.009 0.000 2.274 306 Q HA 0.482 4.822 4.340 -0.001 0.000 0.256 306 Q C -1.046 174.941 176.000 -0.021 0.000 0.927 306 Q CA -0.422 55.371 55.803 -0.015 0.000 0.939 306 Q CB 1.178 29.906 28.738 -0.017 0.000 1.201 306 Q HN 0.460 nan 8.270 nan 0.000 0.426 307 L N 2.675 123.883 121.223 -0.024 0.000 2.333 307 L HA 0.649 4.988 4.340 -0.001 0.000 0.269 307 L C -1.008 175.839 176.870 -0.038 0.000 1.010 307 L CA -0.935 53.888 54.840 -0.028 0.000 0.818 307 L CB 2.326 44.373 42.059 -0.019 0.000 1.306 307 L HN 0.324 nan 8.230 nan 0.000 0.430 308 V N 1.945 121.833 119.914 -0.045 0.000 2.483 308 V HA 0.390 4.509 4.120 -0.001 0.000 0.297 308 V C -0.468 175.609 176.094 -0.027 0.000 1.027 308 V CA -0.787 61.482 62.300 -0.053 0.000 0.855 308 V CB 1.818 33.578 31.823 -0.105 0.000 0.995 308 V HN 0.626 nan 8.190 nan 0.000 0.424 309 K N 4.568 124.957 120.400 -0.017 0.000 2.206 309 K HA 0.835 5.154 4.320 -0.001 0.000 0.264 309 K C -0.911 175.692 176.600 0.006 0.000 0.967 309 K CA -0.439 55.841 56.287 -0.011 0.000 0.844 309 K CB 1.941 34.425 32.500 -0.026 0.000 1.099 309 K HN 0.623 nan 8.250 nan 0.000 0.441 310 V N -0.585 119.341 119.914 0.020 0.000 3.160 310 V HA 0.981 5.101 4.120 -0.001 0.000 0.310 310 V C -1.326 174.721 176.094 -0.077 0.000 1.181 310 V CA -0.925 61.397 62.300 0.035 0.000 1.047 310 V CB 1.536 33.555 31.823 0.328 0.000 1.068 310 V HN 0.919 nan 8.190 nan 0.000 0.441 311 A N 0.925 123.596 122.820 -0.248 0.000 2.547 311 A HA 1.029 5.348 4.320 -0.001 0.000 0.297 311 A C -0.511 176.853 177.584 -0.366 0.000 1.056 311 A CA -0.208 51.656 52.037 -0.289 0.000 0.688 311 A CB 1.625 20.402 19.000 -0.372 0.000 1.282 311 A HN 2.541 nan 8.150 nan 0.000 0.400 312 A N 0.925 123.614 122.820 -0.218 0.000 2.356 312 A HA 0.700 5.019 4.320 -0.001 0.000 0.310 312 A C -1.204 176.350 177.584 -0.050 0.000 1.075 312 A CA -0.429 51.578 52.037 -0.050 0.000 0.746 312 A CB 0.473 19.608 19.000 0.225 0.000 1.221 312 A HN 0.851 nan 8.150 nan 0.000 0.443 313 W N 1.364 122.740 121.300 0.125 0.000 2.251 313 W HA 0.554 5.213 4.660 -0.001 0.000 0.329 313 W C -0.159 176.546 176.519 0.310 0.000 1.234 313 W CA 0.519 57.953 57.345 0.148 0.000 1.228 313 W CB 0.783 30.267 29.460 0.040 0.000 1.135 313 W HN 0.678 nan 8.180 nan 0.000 0.576 314 Y N -0.601 119.877 120.300 0.297 0.000 2.544 314 Y HA 0.354 4.904 4.550 -0.000 0.000 0.342 314 Y C -1.056 174.930 175.900 0.143 0.000 1.062 314 Y CA -2.618 55.606 58.100 0.207 0.000 1.023 314 Y CB 0.738 39.295 38.460 0.162 0.000 1.308 314 Y HN 0.302 nan 8.280 nan 0.000 0.457 315 D N 2.272 122.776 120.400 0.174 0.000 2.393 315 D HA 0.093 4.733 4.640 -0.001 0.000 0.232 315 D C 0.611 176.965 176.300 0.090 0.000 1.192 315 D CA -0.054 53.968 54.000 0.038 0.000 0.882 315 D CB 0.159 40.992 40.800 0.055 0.000 1.038 315 D HN 0.822 nan 8.370 nan 0.000 0.499 316 N N 2.731 121.384 118.700 -0.078 0.000 2.334 316 N HA -0.232 4.508 4.740 -0.001 0.000 0.187 316 N C 0.931 176.533 175.510 0.153 0.000 1.016 316 N CA 1.189 54.284 53.050 0.076 0.000 0.879 316 N CB 0.120 38.488 38.487 -0.198 0.000 0.965 316 N HN 0.493 nan 8.380 nan 0.000 0.438 317 E N -0.174 120.079 120.200 0.087 0.000 2.022 317 E HA -0.040 4.310 4.350 -0.001 0.000 0.193 317 E C 1.716 178.404 176.600 0.148 0.000 0.969 317 E CA 0.900 57.366 56.400 0.110 0.000 0.834 317 E CB -0.168 29.556 29.700 0.040 0.000 0.798 317 E HN 0.219 nan 8.360 nan 0.000 0.467 318 M N 1.021 120.678 119.600 0.095 0.000 2.229 318 M HA -0.066 4.414 4.480 -0.001 0.000 0.264 318 M C 2.070 178.430 176.300 0.100 0.000 1.063 318 M CA 1.420 56.767 55.300 0.079 0.000 1.114 318 M CB -0.015 32.611 32.600 0.043 0.000 1.387 318 M HN -0.073 nan 8.290 nan 0.000 0.420 319 S N -0.726 115.069 115.700 0.158 0.000 2.356 319 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 319 S C 1.765 176.481 174.600 0.193 0.000 1.032 319 S CA 1.481 59.800 58.200 0.198 0.000 1.005 319 S CB -0.735 62.644 63.200 0.299 0.000 0.867 319 S HN 0.665 nan 8.310 nan 0.000 0.449 320 Y N 2.574 122.956 120.300 0.137 0.000 2.145 320 Y HA -0.183 4.367 4.550 -0.001 0.000 0.286 320 Y C 2.602 178.546 175.900 0.073 0.000 1.145 320 Y CA 1.849 60.018 58.100 0.115 0.000 1.148 320 Y CB -1.027 37.513 38.460 0.133 0.000 0.981 320 Y HN 0.168 nan 8.280 nan 0.000 0.507 321 T N 0.786 115.354 114.554 0.024 0.000 2.708 321 T HA -0.211 4.138 4.350 -0.001 0.000 0.266 321 T C 2.134 176.761 174.700 -0.121 0.000 1.037 321 T CA 1.596 63.661 62.100 -0.058 0.000 1.146 321 T CB -0.882 68.013 68.868 0.045 0.000 0.865 321 T HN 0.491 nan 8.240 nan 0.000 0.435 322 A N 1.472 124.247 122.820 -0.075 0.000 1.908 322 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 322 A C 2.374 179.858 177.584 -0.166 0.000 1.181 322 A CA 1.346 53.322 52.037 -0.102 0.000 0.627 322 A CB -0.555 18.409 19.000 -0.060 0.000 0.818 322 A HN 0.355 nan 8.150 nan 0.000 0.445 323 Q N -1.175 118.530 119.800 -0.158 0.000 2.119 323 Q HA -0.117 4.223 4.340 -0.001 0.000 0.201 323 Q C 2.095 177.938 176.000 -0.261 0.000 0.972 323 Q CA 1.297 56.998 55.803 -0.170 0.000 0.847 323 Q CB -0.441 28.245 28.738 -0.086 0.000 0.903 323 Q HN 0.610 nan 8.270 nan 0.000 0.433 324 L N -0.088 120.921 121.223 -0.357 0.000 2.072 324 L HA -0.095 4.244 4.340 -0.001 0.000 0.205 324 L C 2.160 178.903 176.870 -0.212 0.000 1.079 324 L CA 1.126 55.775 54.840 -0.318 0.000 0.752 324 L CB -0.362 41.453 42.059 -0.406 0.000 0.906 324 L HN -0.082 nan 8.230 nan 0.000 0.436 325 V N -0.381 119.408 119.914 -0.209 0.000 2.515 325 V HA -0.217 3.903 4.120 -0.001 0.000 0.250 325 V C 2.646 178.581 176.094 -0.265 0.000 1.058 325 V CA 1.607 63.797 62.300 -0.184 0.000 1.064 325 V CB -0.683 31.052 31.823 -0.147 0.000 0.675 325 V HN 0.423 nan 8.190 nan 0.000 0.461 326 R N -0.260 119.986 120.500 -0.422 0.000 2.081 326 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 326 R C 2.412 178.297 176.300 -0.692 0.000 1.131 326 R CA 1.932 57.545 56.100 -0.812 0.000 0.960 326 R CB -0.626 28.805 30.300 -1.447 0.000 0.856 326 R HN 0.447 nan 8.270 nan 0.000 0.436 327 T N 1.470 115.812 114.554 -0.353 0.000 2.857 327 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 327 T C 1.665 176.389 174.700 0.040 0.000 1.048 327 T CA 0.787 62.893 62.100 0.009 0.000 1.139 327 T CB -0.116 68.797 68.868 0.075 0.000 0.874 327 T HN 0.078 nan 8.240 nan 0.000 0.455 328 L N 1.685 122.879 121.223 -0.048 0.000 2.017 328 L HA 0.065 4.405 4.340 -0.001 0.000 0.208 328 L C 2.573 179.429 176.870 -0.024 0.000 1.073 328 L CA 2.000 56.820 54.840 -0.033 0.000 0.745 328 L CB -1.021 40.998 42.059 -0.066 0.000 0.894 328 L HN 0.197 nan 8.230 nan 0.000 0.432 329 A N -1.434 121.352 122.820 -0.056 0.000 1.902 329 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 329 A C 2.319 179.922 177.584 0.032 0.000 1.181 329 A CA 1.849 53.862 52.037 -0.040 0.000 0.623 329 A CB -1.260 17.690 19.000 -0.083 0.000 0.818 329 A HN 0.646 nan 8.150 nan 0.000 0.443 330 Y N -0.398 119.882 120.300 -0.032 0.000 2.224 330 Y HA -0.105 4.445 4.550 -0.001 0.000 0.289 330 Y C 1.995 177.933 175.900 0.063 0.000 1.146 330 Y CA 1.814 59.955 58.100 0.069 0.000 1.182 330 Y CB -0.103 38.481 38.460 0.206 0.000 0.983 330 Y HN 0.273 nan 8.280 nan 0.000 0.524 331 L N 0.366 121.666 121.223 0.128 0.000 2.270 331 L HA 0.321 4.660 4.340 -0.001 0.000 0.210 331 L C 1.175 178.038 176.870 -0.012 0.000 1.104 331 L CA 0.930 55.809 54.840 0.066 0.000 0.804 331 L CB -0.939 41.185 42.059 0.109 0.000 0.937 331 L HN 0.103 nan 8.230 nan 0.000 0.450 332 A N 1.441 124.243 122.820 -0.030 0.000 2.476 332 A HA 0.411 4.731 4.320 -0.001 0.000 0.275 332 A C 0.061 177.605 177.584 -0.066 0.000 1.133 332 A CA 0.410 52.419 52.037 -0.047 0.000 0.797 332 A CB -0.606 18.363 19.000 -0.052 0.000 1.081 332 A HN 0.492 nan 8.150 nan 0.000 0.510 333 E N 3.099 123.263 120.200 -0.060 0.000 3.419 333 E HA 0.282 4.632 4.350 -0.001 0.000 0.330 333 E C -0.712 175.859 176.600 -0.049 0.000 1.127 333 E CA -0.374 55.983 56.400 -0.071 0.000 0.899 333 E CB -0.284 29.343 29.700 -0.120 0.000 1.169 333 E HN 1.497 nan 8.360 nan 0.000 0.498 334 L N 0.000 121.197 121.223 -0.043 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 334 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 334 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502