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 1uf7_1_B DATA FIRST_RESID 1 DATA SEQUENCE TRQMILAVGQ QGPIARAETR EQVVVRLLDM LTKAASRGAN FIVFPELALT DATA SEQUENCE TFFPRWHFTD EAELDSFYET EMPGPVVRPL FEKAAELGIG FNLGYAELVV DATA SEQUENCE EGGVKRRFNT SILVDKSGKI VGKYRKIHLP GHKEYEAYRP FQHLEKRYFE DATA SEQUENCE PGDLGFPVYD VDAAKMGMFI ANDRRWPEAW RVMGLRGAEI ICGGYNTPTH DATA SEQUENCE NPPVPQHDHL TSFHHLLSMQ AGSYQNGAWS AAAGKAGMEE NCMLLGHSCI DATA SEQUENCE VAPTGEIVAL TTTLEDEVIT AAVDLDRCRE LREHIFNFKQ HRQPQHYGLI DATA SEQUENCE AEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 R N 1.220 121.717 120.500 -0.005 0.000 3.332 2 R HA -0.131 4.209 4.340 0.000 0.000 0.263 2 R C -0.661 175.620 176.300 -0.030 0.000 1.053 2 R CA 0.848 56.941 56.100 -0.012 0.000 0.705 2 R CB -1.805 28.498 30.300 0.005 0.000 1.166 2 R HN 0.718 nan 8.270 nan 0.000 0.427 3 Q N 0.252 120.026 119.800 -0.043 0.000 2.399 3 Q HA 0.814 5.154 4.340 0.000 0.000 0.276 3 Q C 0.046 175.992 176.000 -0.090 0.000 1.098 3 Q CA -0.896 54.864 55.803 -0.072 0.000 0.827 3 Q CB 2.353 31.064 28.738 -0.045 0.000 1.386 3 Q HN 0.328 nan 8.270 nan 0.000 0.443 4 M N -1.065 118.456 119.600 -0.132 0.000 3.012 4 M HA 0.558 5.039 4.480 0.000 0.000 0.272 4 M C -1.907 174.312 176.300 -0.134 0.000 1.187 4 M CA -0.860 54.372 55.300 -0.114 0.000 0.813 4 M CB 1.481 34.009 32.600 -0.121 0.000 1.626 4 M HN 0.514 nan 8.290 nan 0.000 0.507 5 I N 2.375 122.894 120.570 -0.085 0.000 2.382 5 I HA 0.454 4.624 4.170 0.000 0.000 0.286 5 I C -1.385 174.705 176.117 -0.045 0.000 1.002 5 I CA -0.897 60.359 61.300 -0.073 0.000 1.135 5 I CB 1.915 39.893 38.000 -0.036 0.000 1.288 5 I HN 0.560 nan 8.210 nan 0.000 0.448 6 L N 7.079 128.265 121.223 -0.062 0.000 2.307 6 L HA 0.836 5.176 4.340 0.000 0.000 0.282 6 L C -0.217 176.668 176.870 0.026 0.000 1.051 6 L CA 0.101 54.941 54.840 0.001 0.000 0.804 6 L CB 1.390 43.427 42.059 -0.037 0.000 1.197 6 L HN 0.687 nan 8.230 nan 0.000 0.431 7 A N 4.229 127.073 122.820 0.041 0.000 2.423 7 A HA 0.858 5.178 4.320 0.000 0.000 0.304 7 A C -1.526 176.059 177.584 0.002 0.000 1.104 7 A CA -0.592 51.452 52.037 0.012 0.000 0.757 7 A CB 1.841 20.824 19.000 -0.027 0.000 1.313 7 A HN 0.495 nan 8.150 nan 0.000 0.423 8 V N 0.553 120.479 119.914 0.019 0.000 2.531 8 V HA 0.647 4.767 4.120 0.000 0.000 0.301 8 V C 0.525 176.639 176.094 0.034 0.000 1.034 8 V CA -0.011 62.307 62.300 0.030 0.000 0.865 8 V CB 2.027 33.915 31.823 0.108 0.000 0.995 8 V HN 1.260 nan 8.190 nan 0.000 0.424 9 G N 3.609 112.431 108.800 0.037 0.000 3.102 9 G HA2 0.396 4.356 3.960 0.000 0.000 0.345 9 G HA3 0.396 4.356 3.960 0.000 0.000 0.345 9 G C -0.267 174.762 174.900 0.215 0.000 1.200 9 G CA -0.309 44.907 45.100 0.192 0.000 1.163 9 G HN 0.676 nan 8.290 nan 0.000 0.465 10 Q N 1.647 121.519 119.800 0.120 0.000 2.364 10 Q HA 0.205 4.545 4.340 0.000 0.000 0.267 10 Q C -0.243 175.783 176.000 0.044 0.000 0.999 10 Q CA 0.190 56.032 55.803 0.065 0.000 0.886 10 Q CB 0.823 29.595 28.738 0.056 0.000 1.243 10 Q HN 0.531 nan 8.270 nan 0.000 0.415 11 Q N 1.496 121.294 119.800 -0.002 0.000 2.266 11 Q HA 0.526 4.866 4.340 0.000 0.000 0.261 11 Q C -0.227 175.757 176.000 -0.025 0.000 0.985 11 Q CA -0.595 55.196 55.803 -0.021 0.000 0.873 11 Q CB 1.971 30.685 28.738 -0.041 0.000 1.306 11 Q HN 0.861 nan 8.270 nan 0.000 0.447 12 G N 1.646 110.437 108.800 -0.016 0.000 2.525 12 G HA2 0.421 4.381 3.960 0.000 0.000 0.287 12 G HA3 0.421 4.381 3.960 0.000 0.000 0.287 12 G C -2.529 172.366 174.900 -0.009 0.000 1.350 12 G CA -1.193 43.901 45.100 -0.010 0.000 1.039 12 G HN 0.334 nan 8.290 nan 0.000 0.513 13 P HA 0.187 nan 4.420 nan 0.000 0.268 13 P C -0.527 176.793 177.300 0.034 0.000 1.208 13 P CA 0.243 63.351 63.100 0.015 0.000 0.777 13 P CB 0.707 32.420 31.700 0.021 0.000 0.875 14 I N 1.150 121.758 120.570 0.062 0.000 2.410 14 I HA 0.394 4.564 4.170 0.000 0.000 0.286 14 I C 0.328 176.528 176.117 0.138 0.000 1.009 14 I CA -0.956 60.396 61.300 0.087 0.000 1.111 14 I CB 1.580 39.640 38.000 0.100 0.000 1.262 14 I HN 0.327 nan 8.210 nan 0.000 0.443 15 A N 5.959 128.856 122.820 0.128 0.000 2.386 15 A HA 0.248 4.569 4.320 0.000 0.000 0.248 15 A C 1.437 179.156 177.584 0.226 0.000 1.082 15 A CA -0.140 51.996 52.037 0.165 0.000 0.789 15 A CB 0.358 19.427 19.000 0.115 0.000 1.025 15 A HN 0.925 nan 8.150 nan 0.000 0.490 16 R N 1.132 121.810 120.500 0.297 0.000 2.127 16 R HA -0.179 4.162 4.340 0.000 0.000 0.238 16 R C 1.695 178.117 176.300 0.203 0.000 1.134 16 R CA 1.850 58.165 56.100 0.358 0.000 0.975 16 R CB -0.232 30.241 30.300 0.289 0.000 0.865 16 R HN 0.798 nan 8.270 nan 0.000 0.447 17 A N 0.117 123.010 122.820 0.121 0.000 2.218 17 A HA 0.011 4.331 4.320 0.000 0.000 0.209 17 A C 0.489 178.101 177.584 0.045 0.000 1.168 17 A CA -0.188 51.883 52.037 0.057 0.000 0.804 17 A CB -0.079 18.942 19.000 0.036 0.000 0.834 17 A HN 0.422 nan 8.150 nan 0.000 0.482 18 E N 1.731 121.974 120.200 0.071 0.000 2.324 18 E HA 0.237 4.587 4.350 0.000 0.000 0.271 18 E C 0.350 176.969 176.600 0.032 0.000 1.028 18 E CA 0.074 56.503 56.400 0.049 0.000 0.890 18 E CB 0.520 30.257 29.700 0.062 0.000 1.004 18 E HN 0.455 nan 8.360 nan 0.000 0.431 19 T N 1.819 116.375 114.554 0.004 0.000 2.849 19 T HA 0.215 4.565 4.350 0.000 0.000 0.284 19 T C 1.076 175.768 174.700 -0.014 0.000 1.004 19 T CA -0.529 61.561 62.100 -0.015 0.000 1.021 19 T CB 1.249 70.101 68.868 -0.026 0.000 1.013 19 T HN 0.564 nan 8.240 nan 0.000 0.527 20 R N 0.633 121.118 120.500 -0.025 0.000 2.115 20 R HA -0.072 4.268 4.340 0.000 0.000 0.230 20 R C 2.458 178.737 176.300 -0.036 0.000 1.111 20 R CA 1.437 57.522 56.100 -0.026 0.000 0.976 20 R CB -0.149 30.132 30.300 -0.031 0.000 0.870 20 R HN 0.775 nan 8.270 nan 0.000 0.445 21 E N 1.246 121.426 120.200 -0.035 0.000 2.077 21 E HA -0.237 4.113 4.350 0.000 0.000 0.193 21 E C 1.811 178.389 176.600 -0.037 0.000 0.989 21 E CA 1.265 57.644 56.400 -0.035 0.000 0.800 21 E CB -0.339 29.343 29.700 -0.031 0.000 0.746 21 E HN 0.499 nan 8.360 nan 0.000 0.452 22 Q N 0.666 120.447 119.800 -0.031 0.000 2.167 22 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 22 Q C 2.455 178.430 176.000 -0.042 0.000 0.970 22 Q CA 1.191 56.977 55.803 -0.029 0.000 0.855 22 Q CB 0.014 28.742 28.738 -0.016 0.000 0.911 22 Q HN 0.114 nan 8.270 nan 0.000 0.438 23 V N 0.042 119.929 119.914 -0.045 0.000 2.379 23 V HA -0.190 3.930 4.120 0.000 0.000 0.245 23 V C 2.157 178.180 176.094 -0.119 0.000 1.044 23 V CA 1.202 63.460 62.300 -0.070 0.000 1.036 23 V CB -0.288 31.503 31.823 -0.052 0.000 0.664 23 V HN 0.172 nan 8.190 nan 0.000 0.453 24 V N -0.239 119.611 119.914 -0.106 0.000 2.490 24 V HA -0.215 3.905 4.120 0.000 0.000 0.250 24 V C 2.415 178.435 176.094 -0.123 0.000 1.061 24 V CA 1.715 63.937 62.300 -0.131 0.000 1.064 24 V CB -0.315 31.457 31.823 -0.084 0.000 0.670 24 V HN 0.415 nan 8.190 nan 0.000 0.461 25 V N -0.194 119.668 119.914 -0.086 0.000 2.343 25 V HA -0.249 3.871 4.120 0.000 0.000 0.247 25 V C 2.559 178.604 176.094 -0.082 0.000 1.051 25 V CA 2.054 64.312 62.300 -0.069 0.000 1.036 25 V CB -0.685 31.110 31.823 -0.046 0.000 0.654 25 V HN 0.488 nan 8.190 nan 0.000 0.451 26 R N -0.530 119.911 120.500 -0.097 0.000 2.092 26 R HA -0.042 4.298 4.340 0.000 0.000 0.231 26 R C 2.243 178.448 176.300 -0.157 0.000 1.119 26 R CA 1.205 57.244 56.100 -0.102 0.000 0.970 26 R CB -0.319 29.924 30.300 -0.094 0.000 0.864 26 R HN 0.411 nan 8.270 nan 0.000 0.440 27 L N 0.328 121.393 121.223 -0.263 0.000 2.072 27 L HA -0.141 4.199 4.340 0.000 0.000 0.205 27 L C 2.266 178.989 176.870 -0.245 0.000 1.079 27 L CA 1.031 55.596 54.840 -0.459 0.000 0.752 27 L CB -0.335 41.291 42.059 -0.722 0.000 0.906 27 L HN 0.180 nan 8.230 nan 0.000 0.436 28 L N -0.236 120.885 121.223 -0.169 0.000 2.046 28 L HA -0.258 4.083 4.340 0.000 0.000 0.208 28 L C 2.244 179.090 176.870 -0.040 0.000 1.077 28 L CA 1.429 56.217 54.840 -0.087 0.000 0.747 28 L CB -0.485 41.533 42.059 -0.068 0.000 0.896 28 L HN 0.312 nan 8.230 nan 0.000 0.432 29 D N -0.112 120.262 120.400 -0.043 0.000 2.097 29 D HA -0.221 4.419 4.640 0.000 0.000 0.195 29 D C 2.309 178.614 176.300 0.008 0.000 0.989 29 D CA 1.526 55.516 54.000 -0.017 0.000 0.827 29 D CB 0.061 40.848 40.800 -0.021 0.000 0.966 29 D HN 0.162 nan 8.370 nan 0.000 0.456 30 M N -0.327 119.287 119.600 0.023 0.000 2.132 30 M HA -0.056 4.425 4.480 0.000 0.000 0.263 30 M C 2.394 178.754 176.300 0.101 0.000 1.065 30 M CA 0.723 56.072 55.300 0.081 0.000 1.122 30 M CB -0.275 32.417 32.600 0.154 0.000 1.365 30 M HN 0.168 nan 8.290 nan 0.000 0.411 31 L N 0.036 121.337 121.223 0.130 0.000 2.046 31 L HA -0.200 4.140 4.340 0.000 0.000 0.208 31 L C 2.293 179.181 176.870 0.031 0.000 1.077 31 L CA 1.523 56.416 54.840 0.089 0.000 0.747 31 L CB -0.385 41.727 42.059 0.089 0.000 0.896 31 L HN 0.248 nan 8.230 nan 0.000 0.432 32 T N -0.384 114.184 114.554 0.024 0.000 2.746 32 T HA -0.197 4.154 4.350 0.000 0.000 0.267 32 T C 1.856 176.565 174.700 0.015 0.000 1.039 32 T CA 1.631 63.740 62.100 0.014 0.000 1.142 32 T CB -0.123 68.750 68.868 0.009 0.000 0.866 32 T HN 0.326 nan 8.240 nan 0.000 0.444 33 K N 1.051 121.463 120.400 0.019 0.000 2.026 33 K HA -0.013 4.307 4.320 0.000 0.000 0.208 33 K C 2.701 179.311 176.600 0.017 0.000 1.048 33 K CA 1.222 57.520 56.287 0.019 0.000 0.929 33 K CB -0.334 32.181 32.500 0.024 0.000 0.713 33 K HN 0.284 nan 8.250 nan 0.000 0.439 34 A N 1.582 124.411 122.820 0.016 0.000 1.865 34 A HA -0.182 4.138 4.320 0.000 0.000 0.217 34 A C 2.399 179.984 177.584 0.001 0.000 1.191 34 A CA 2.060 54.099 52.037 0.004 0.000 0.623 34 A CB -0.876 18.113 19.000 -0.018 0.000 0.826 34 A HN 0.358 nan 8.150 nan 0.000 0.444 35 A N 0.319 123.140 122.820 0.001 0.000 1.908 35 A HA -0.160 4.160 4.320 0.000 0.000 0.218 35 A C 2.525 180.113 177.584 0.006 0.000 1.181 35 A CA 2.663 54.702 52.037 0.003 0.000 0.627 35 A CB -1.109 17.894 19.000 0.006 0.000 0.818 35 A HN 1.150 nan 8.150 nan 0.000 0.445 36 S N -0.289 115.416 115.700 0.008 0.000 2.399 36 S HA -0.144 4.326 4.470 0.000 0.000 0.231 36 S C 1.683 176.288 174.600 0.009 0.000 1.022 36 S CA 1.253 59.458 58.200 0.009 0.000 0.983 36 S CB -0.376 62.830 63.200 0.010 0.000 0.803 36 S HN 0.600 nan 8.310 nan 0.000 0.480 37 R N 0.750 121.255 120.500 0.009 0.000 2.335 37 R HA 0.311 4.651 4.340 0.000 0.000 0.223 37 R C 1.405 177.709 176.300 0.006 0.000 0.940 37 R CA 0.402 56.507 56.100 0.009 0.000 1.086 37 R CB -0.168 30.139 30.300 0.013 0.000 1.073 37 R HN 0.617 nan 8.270 nan 0.000 0.504 38 G N 0.173 108.976 108.800 0.004 0.000 2.157 38 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 38 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 38 G C 0.253 175.152 174.900 -0.002 0.000 0.979 38 G CA -0.033 45.068 45.100 0.001 0.000 0.650 38 G HN 0.495 nan 8.290 nan 0.000 0.529 39 A N -0.255 122.564 122.820 -0.001 0.000 2.477 39 A HA 0.609 4.929 4.320 0.000 0.000 0.246 39 A C 0.939 178.527 177.584 0.008 0.000 1.078 39 A CA 0.983 53.020 52.037 -0.000 0.000 0.770 39 A CB 0.138 19.134 19.000 -0.008 0.000 1.011 39 A HN 0.493 nan 8.150 nan 0.000 0.494 40 N N -0.183 118.534 118.700 0.028 0.000 2.254 40 N HA 0.315 5.056 4.740 0.000 0.000 0.190 40 N C -0.833 174.755 175.510 0.130 0.000 1.107 40 N CA 0.303 53.384 53.050 0.052 0.000 0.869 40 N CB 0.560 39.070 38.487 0.038 0.000 0.983 40 N HN 0.595 nan 8.380 nan 0.000 0.487 41 F N 0.422 120.331 119.950 -0.068 0.000 2.650 41 F HA 0.490 5.017 4.527 0.000 0.000 0.310 41 F C -2.001 173.732 175.800 -0.112 0.000 1.112 41 F CA -1.136 56.815 58.000 -0.082 0.000 0.986 41 F CB 1.534 40.481 39.000 -0.089 0.000 1.285 41 F HN -0.263 nan 8.300 nan 0.000 0.440 42 I N 6.026 126.235 120.570 -0.601 0.000 2.533 42 I HA 0.631 4.801 4.170 0.000 0.000 0.290 42 I C -1.649 174.048 176.117 -0.699 0.000 1.056 42 I CA -0.821 60.179 61.300 -0.500 0.000 1.057 42 I CB 1.794 39.459 38.000 -0.559 0.000 1.240 42 I HN 0.363 nan 8.210 nan 0.000 0.423 43 V N 7.859 127.564 119.914 -0.349 0.000 2.407 43 V HA 0.412 4.532 4.120 0.000 0.000 0.278 43 V C -0.223 175.714 176.094 -0.263 0.000 1.037 43 V CA -0.123 62.054 62.300 -0.204 0.000 0.900 43 V CB 1.061 32.915 31.823 0.052 0.000 0.983 43 V HN 0.499 nan 8.190 nan 0.000 0.459 44 F N 4.742 124.695 119.950 0.005 0.000 2.497 44 F HA 0.550 5.077 4.527 0.000 0.000 0.331 44 F C -1.909 173.884 175.800 -0.011 0.000 1.060 44 F CA -2.658 55.327 58.000 -0.025 0.000 0.989 44 F CB 1.769 40.732 39.000 -0.062 0.000 1.245 44 F HN 0.323 nan 8.300 nan 0.000 0.486 45 P HA -0.009 nan 4.420 nan 0.000 0.274 45 P C -1.077 176.275 177.300 0.087 0.000 1.260 45 P CA -0.415 62.717 63.100 0.054 0.000 0.793 45 P CB 0.411 32.092 31.700 -0.031 0.000 1.048 46 E N 1.482 121.722 120.200 0.067 0.000 2.373 46 E HA 0.054 4.404 4.350 0.000 0.000 0.267 46 E C -0.166 176.511 176.600 0.128 0.000 1.032 46 E CA -0.372 56.091 56.400 0.105 0.000 0.889 46 E CB -0.169 29.616 29.700 0.142 0.000 0.984 46 E HN 0.341 nan 8.360 nan 0.000 0.425 47 L N 2.487 123.793 121.223 0.137 0.000 3.965 47 L HA -0.295 4.045 4.340 0.000 0.000 0.476 47 L C 0.792 177.769 176.870 0.178 0.000 1.201 47 L CA 0.417 55.367 54.840 0.185 0.000 0.710 47 L CB -1.439 40.745 42.059 0.208 0.000 1.509 47 L HN 0.666 nan 8.230 nan 0.000 0.815 48 A N 0.293 123.202 122.820 0.148 0.000 2.238 48 A HA 0.290 4.610 4.320 0.000 0.000 0.208 48 A C 1.675 179.288 177.584 0.048 0.000 1.177 48 A CA 0.411 52.493 52.037 0.075 0.000 0.804 48 A CB 0.016 19.032 19.000 0.027 0.000 0.823 48 A HN 0.633 nan 8.150 nan 0.000 0.482 49 L N -0.381 120.910 121.223 0.114 0.000 2.616 49 L HA 0.160 4.500 4.340 0.000 0.000 0.229 49 L C 1.015 177.959 176.870 0.124 0.000 1.110 49 L CA 0.722 55.612 54.840 0.084 0.000 0.884 49 L CB 0.223 42.336 42.059 0.091 0.000 1.115 49 L HN 0.530 nan 8.230 nan 0.000 0.481 50 T N -5.951 108.723 114.554 0.200 0.000 2.754 50 T HA 0.248 4.598 4.350 0.000 0.000 0.296 50 T C -0.178 174.703 174.700 0.302 0.000 1.205 50 T CA -0.506 61.768 62.100 0.289 0.000 1.009 50 T CB 2.022 71.175 68.868 0.475 0.000 1.368 50 T HN -0.214 nan 8.240 nan 0.000 0.509 51 T N 0.065 114.848 114.554 0.382 0.000 2.813 51 T HA 0.385 4.735 4.350 0.000 0.000 0.297 51 T C -0.569 174.283 174.700 0.254 0.000 1.036 51 T CA -0.517 61.770 62.100 0.312 0.000 1.044 51 T CB -0.258 68.856 68.868 0.411 0.000 0.993 51 T HN 0.471 nan 8.240 nan 0.000 0.535 52 F N 6.010 125.922 119.950 -0.063 0.000 2.651 52 F HA 0.218 4.745 4.527 0.000 0.000 0.347 52 F C 0.897 176.448 175.800 -0.415 0.000 1.284 52 F CA -1.617 56.235 58.000 -0.247 0.000 1.175 52 F CB -1.033 37.808 39.000 -0.266 0.000 1.542 52 F HN 0.643 nan 8.300 nan 0.000 0.661 53 F N 2.843 122.460 119.950 -0.554 0.000 2.307 53 F HA 0.036 4.563 4.527 0.000 0.000 0.301 53 F C -1.228 174.367 175.800 -0.342 0.000 1.076 53 F CA -0.019 57.658 58.000 -0.538 0.000 1.383 53 F CB -2.410 35.905 39.000 -1.143 0.000 1.055 53 F HN 0.188 nan 8.300 nan 0.000 0.526 54 P HA -0.169 nan 4.420 nan 0.000 0.229 54 P C 0.906 178.065 177.300 -0.236 0.000 1.150 54 P CA 1.519 64.320 63.100 -0.498 0.000 0.765 54 P CB -0.293 30.776 31.700 -1.052 0.000 0.783 55 R N -2.393 117.882 120.500 -0.375 0.000 2.307 55 R HA -0.004 4.336 4.340 0.000 0.000 0.199 55 R C 0.157 176.328 176.300 -0.215 0.000 1.000 55 R CA 0.401 56.335 56.100 -0.276 0.000 1.023 55 R CB -0.216 29.776 30.300 -0.515 0.000 0.908 55 R HN 0.115 nan 8.270 nan 0.000 0.473 56 W N 0.666 122.066 121.300 0.167 0.000 2.761 56 W HA 0.249 4.909 4.660 0.000 0.000 0.340 56 W C -0.692 175.895 176.519 0.113 0.000 1.072 56 W CA -1.822 55.544 57.345 0.036 0.000 1.215 56 W CB 0.786 30.056 29.460 -0.316 0.000 1.420 56 W HN -0.023 nan 8.180 nan 0.000 0.519 57 H N 1.319 120.543 119.070 0.257 0.000 2.668 57 H HA 0.403 4.959 4.556 0.000 0.000 0.303 57 H C -1.295 174.060 175.328 0.045 0.000 1.074 57 H CA -0.007 56.206 56.048 0.276 0.000 1.406 57 H CB 0.300 30.201 29.762 0.232 0.000 1.442 57 H HN 0.075 nan 8.280 nan 0.000 0.482 58 F N 2.654 122.482 119.950 -0.204 0.000 2.422 58 F HA 0.219 4.747 4.527 0.000 0.000 0.333 58 F C 1.526 177.096 175.800 -0.383 0.000 1.095 58 F CA -0.155 57.710 58.000 -0.224 0.000 1.038 58 F CB 2.156 41.074 39.000 -0.136 0.000 1.156 58 F HN 0.724 nan 8.300 nan 0.000 0.483 59 T N -3.228 111.299 114.554 -0.045 0.000 3.000 59 T HA 0.101 4.452 4.350 0.000 0.000 0.248 59 T C 0.061 174.773 174.700 0.020 0.000 1.034 59 T CA -0.012 62.071 62.100 -0.029 0.000 1.060 59 T CB -0.172 68.696 68.868 0.001 0.000 0.983 59 T HN 0.396 nan 8.240 nan 0.000 0.482 60 D N 1.454 121.887 120.400 0.056 0.000 2.359 60 D HA 0.239 4.879 4.640 0.000 0.000 0.230 60 D C 1.039 177.337 176.300 -0.003 0.000 1.118 60 D CA -0.366 53.651 54.000 0.029 0.000 0.844 60 D CB 1.393 42.216 40.800 0.038 0.000 1.059 60 D HN 0.288 nan 8.370 nan 0.000 0.493 61 E N 3.035 123.209 120.200 -0.044 0.000 2.153 61 E HA -0.208 4.142 4.350 0.000 0.000 0.194 61 E C 1.616 178.134 176.600 -0.137 0.000 0.988 61 E CA 0.963 57.302 56.400 -0.102 0.000 0.811 61 E CB 0.118 29.763 29.700 -0.092 0.000 0.746 61 E HN 0.609 nan 8.360 nan 0.000 0.466 62 A N 0.888 123.649 122.820 -0.099 0.000 1.930 62 A HA -0.212 4.108 4.320 0.000 0.000 0.217 62 A C 2.016 179.520 177.584 -0.133 0.000 1.175 62 A CA 1.527 53.498 52.037 -0.110 0.000 0.627 62 A CB -0.425 18.527 19.000 -0.080 0.000 0.815 62 A HN 0.370 nan 8.150 nan 0.000 0.443 63 E N -0.677 119.466 120.200 -0.096 0.000 2.072 63 E HA -0.167 4.183 4.350 0.000 0.000 0.191 63 E C 1.908 178.369 176.600 -0.233 0.000 0.985 63 E CA 1.133 57.486 56.400 -0.077 0.000 0.801 63 E CB -0.155 29.619 29.700 0.125 0.000 0.750 63 E HN 0.455 nan 8.360 nan 0.000 0.452 64 L N 1.663 122.641 121.223 -0.408 0.000 2.017 64 L HA -0.185 4.155 4.340 0.000 0.000 0.208 64 L C 1.468 178.123 176.870 -0.359 0.000 1.073 64 L CA 2.053 56.464 54.840 -0.716 0.000 0.745 64 L CB -0.499 41.158 42.059 -0.671 0.000 0.894 64 L HN 0.052 nan 8.230 nan 0.000 0.432 65 D N -0.701 119.521 120.400 -0.298 0.000 2.221 65 D HA -0.164 4.476 4.640 0.000 0.000 0.204 65 D C 2.438 178.670 176.300 -0.114 0.000 0.982 65 D CA 1.317 55.184 54.000 -0.221 0.000 0.857 65 D CB -0.232 40.437 40.800 -0.219 0.000 0.934 65 D HN 0.612 nan 8.370 nan 0.000 0.475 66 S N -0.391 115.169 115.700 -0.234 0.000 2.442 66 S HA -0.156 4.314 4.470 0.000 0.000 0.236 66 S C 1.674 176.007 174.600 -0.444 0.000 1.007 66 S CA 0.534 58.523 58.200 -0.353 0.000 0.965 66 S CB -0.696 62.204 63.200 -0.500 0.000 0.773 66 S HN 0.210 nan 8.310 nan 0.000 0.504 67 F N 0.348 120.101 119.950 -0.328 0.000 2.797 67 F HA 0.393 4.920 4.527 0.000 0.000 0.302 67 F C 0.267 175.849 175.800 -0.363 0.000 1.130 67 F CA -0.581 57.132 58.000 -0.478 0.000 1.387 67 F CB -0.161 38.086 39.000 -1.255 0.000 1.107 67 F HN 0.125 nan 8.300 nan 0.000 0.577 68 Y N 0.607 120.841 120.300 -0.110 0.000 2.387 68 Y HA 0.383 4.934 4.550 0.000 0.000 0.330 68 Y C 0.451 176.383 175.900 0.054 0.000 1.133 68 Y CA -1.706 56.419 58.100 0.043 0.000 1.152 68 Y CB 0.600 39.073 38.460 0.022 0.000 1.215 68 Y HN -0.172 nan 8.280 nan 0.000 0.466 69 E N 0.638 121.009 120.200 0.284 0.000 2.227 69 E HA 0.188 4.538 4.350 0.000 0.000 0.282 69 E C 0.435 177.131 176.600 0.160 0.000 1.015 69 E CA -0.095 56.393 56.400 0.147 0.000 0.823 69 E CB 1.281 31.002 29.700 0.034 0.000 1.081 69 E HN 0.770 nan 8.360 nan 0.000 0.396 70 T N -1.190 113.406 114.554 0.070 0.000 3.023 70 T HA 0.229 4.579 4.350 0.000 0.000 0.253 70 T C 0.383 175.100 174.700 0.028 0.000 1.038 70 T CA -0.053 62.084 62.100 0.061 0.000 0.962 70 T CB 0.548 69.430 68.868 0.024 0.000 1.018 70 T HN 0.291 nan 8.240 nan 0.000 0.521 71 E N 0.342 120.533 120.200 -0.015 0.000 2.367 71 E HA 0.645 4.996 4.350 0.000 0.000 0.273 71 E C -1.800 174.722 176.600 -0.129 0.000 0.903 71 E CA -0.998 55.367 56.400 -0.058 0.000 0.764 71 E CB 2.303 31.959 29.700 -0.074 0.000 1.252 71 E HN 0.100 nan 8.360 nan 0.000 0.446 72 M N 3.177 122.685 119.600 -0.153 0.000 2.284 72 M HA 0.286 4.767 4.480 0.000 0.000 0.229 72 M C -2.925 173.194 176.300 -0.301 0.000 0.984 72 M CA -1.647 53.513 55.300 -0.234 0.000 1.016 72 M CB 1.423 33.886 32.600 -0.228 0.000 2.379 72 M HN 0.209 nan 8.290 nan 0.000 0.459 73 P HA 0.696 nan 4.420 nan 0.000 0.285 73 P C -0.213 176.922 177.300 -0.274 0.000 1.269 73 P CA -0.292 62.524 63.100 -0.474 0.000 0.844 73 P CB 1.603 32.770 31.700 -0.890 0.000 1.094 74 G N 0.845 109.538 108.800 -0.177 0.000 2.557 74 G HA2 0.392 4.353 3.960 0.000 0.000 0.302 74 G HA3 0.392 4.353 3.960 0.000 0.000 0.302 74 G C -1.894 172.946 174.900 -0.101 0.000 1.311 74 G CA -1.399 43.628 45.100 -0.121 0.000 1.030 74 G HN 0.217 nan 8.290 nan 0.000 0.509 75 P HA -0.080 nan 4.420 nan 0.000 0.218 75 P C 1.973 179.248 177.300 -0.042 0.000 1.148 75 P CA 0.593 63.660 63.100 -0.055 0.000 0.822 75 P CB 0.140 31.812 31.700 -0.047 0.000 0.784 76 V N -0.861 119.027 119.914 -0.043 0.000 2.358 76 V HA -0.144 3.976 4.120 0.000 0.000 0.246 76 V C 2.258 178.340 176.094 -0.019 0.000 1.047 76 V CA 1.670 63.950 62.300 -0.033 0.000 1.035 76 V CB -1.023 30.776 31.823 -0.039 0.000 0.658 76 V HN -0.028 nan 8.190 nan 0.000 0.452 77 V N -0.068 119.838 119.914 -0.013 0.000 3.235 77 V HA -0.028 4.092 4.120 0.000 0.000 0.259 77 V C 2.453 178.626 176.094 0.132 0.000 1.133 77 V CA 1.057 63.386 62.300 0.047 0.000 1.128 77 V CB -0.644 31.219 31.823 0.067 0.000 0.757 77 V HN 0.458 nan 8.190 nan 0.000 0.469 78 R N 1.789 122.308 120.500 0.032 0.000 2.140 78 R HA -0.191 4.149 4.340 0.000 0.000 0.250 78 R C -0.340 176.047 176.300 0.145 0.000 1.150 78 R CA 2.384 58.505 56.100 0.033 0.000 0.966 78 R CB -1.793 28.486 30.300 -0.035 0.000 0.869 78 R HN 0.364 nan 8.270 nan 0.000 0.445 79 P HA -0.158 nan 4.420 nan 0.000 0.216 79 P C 1.185 178.544 177.300 0.098 0.000 1.150 79 P CA 1.018 64.162 63.100 0.073 0.000 0.843 79 P CB -0.113 31.602 31.700 0.025 0.000 0.787 80 L N -1.662 119.624 121.223 0.105 0.000 2.017 80 L HA -0.141 4.199 4.340 0.000 0.000 0.208 80 L C 2.089 179.029 176.870 0.117 0.000 1.073 80 L CA 1.916 56.756 54.840 -0.000 0.000 0.745 80 L CB -1.384 40.566 42.059 -0.181 0.000 0.894 80 L HN -0.144 nan 8.230 nan 0.000 0.432 81 F N 0.353 120.393 119.950 0.150 0.000 2.134 81 F HA -0.177 4.351 4.527 0.000 0.000 0.299 81 F C 2.459 178.343 175.800 0.139 0.000 1.097 81 F CA 1.676 59.823 58.000 0.245 0.000 1.264 81 F CB -0.705 38.395 39.000 0.167 0.000 1.001 81 F HN 0.211 nan 8.300 nan 0.000 0.479 82 E N -0.153 120.211 120.200 0.273 0.000 2.077 82 E HA -0.242 4.108 4.350 0.000 0.000 0.193 82 E C 2.039 178.706 176.600 0.112 0.000 0.989 82 E CA 1.240 57.732 56.400 0.154 0.000 0.800 82 E CB -0.197 29.565 29.700 0.103 0.000 0.746 82 E HN 0.118 nan 8.360 nan 0.000 0.452 83 K N 1.073 121.531 120.400 0.096 0.000 2.097 83 K HA -0.042 4.278 4.320 0.000 0.000 0.205 83 K C 1.867 178.510 176.600 0.071 0.000 1.050 83 K CA 1.171 57.495 56.287 0.062 0.000 0.938 83 K CB -0.367 32.153 32.500 0.033 0.000 0.718 83 K HN 0.114 nan 8.250 nan 0.000 0.442 84 A N 0.460 123.345 122.820 0.109 0.000 1.908 84 A HA -0.113 4.207 4.320 0.000 0.000 0.218 84 A C 2.344 179.977 177.584 0.081 0.000 1.181 84 A CA 2.144 54.257 52.037 0.126 0.000 0.627 84 A CB -1.017 18.144 19.000 0.269 0.000 0.818 84 A HN 0.370 nan 8.150 nan 0.000 0.445 85 A N -0.656 122.219 122.820 0.091 0.000 1.930 85 A HA -0.139 4.181 4.320 0.000 0.000 0.217 85 A C 2.039 179.653 177.584 0.050 0.000 1.175 85 A CA 1.680 53.757 52.037 0.066 0.000 0.627 85 A CB -0.504 18.544 19.000 0.079 0.000 0.815 85 A HN 0.667 nan 8.150 nan 0.000 0.443 86 E N -0.017 120.214 120.200 0.052 0.000 2.038 86 E HA -0.160 4.190 4.350 0.000 0.000 0.195 86 E C 1.648 178.266 176.600 0.030 0.000 1.000 86 E CA 1.328 57.751 56.400 0.037 0.000 0.803 86 E CB -0.194 29.528 29.700 0.036 0.000 0.750 86 E HN 0.615 nan 8.360 nan 0.000 0.448 87 L N -0.340 120.901 121.223 0.031 0.000 2.554 87 L HA 0.153 4.493 4.340 0.000 0.000 0.226 87 L C 1.185 178.067 176.870 0.022 0.000 1.137 87 L CA 0.334 55.188 54.840 0.023 0.000 0.863 87 L CB -0.069 42.002 42.059 0.021 0.000 0.985 87 L HN 0.383 nan 8.230 nan 0.000 0.451 88 G N 2.021 110.837 108.800 0.026 0.000 2.298 88 G HA2 -0.303 3.658 3.960 0.000 0.000 0.287 88 G HA3 -0.303 3.658 3.960 0.000 0.000 0.287 88 G C -0.203 174.710 174.900 0.022 0.000 1.075 88 G CA 0.403 45.517 45.100 0.023 0.000 0.960 88 G HN 0.397 nan 8.290 nan 0.000 0.502 89 I N 0.674 121.256 120.570 0.019 0.000 2.468 89 I HA 0.663 4.833 4.170 0.000 0.000 0.285 89 I C 0.701 176.799 176.117 -0.032 0.000 1.039 89 I CA -0.409 60.892 61.300 0.002 0.000 1.074 89 I CB 0.953 38.945 38.000 -0.014 0.000 1.228 89 I HN 0.230 nan 8.210 nan 0.000 0.436 90 G N 5.683 114.446 108.800 -0.063 0.000 2.621 90 G HA2 0.533 4.493 3.960 0.000 0.000 0.271 90 G HA3 0.533 4.493 3.960 0.000 0.000 0.271 90 G C -0.991 173.428 174.900 -0.801 0.000 1.236 90 G CA -0.284 44.668 45.100 -0.247 0.000 0.958 90 G HN 0.726 nan 8.290 nan 0.000 0.512 91 F N -2.211 117.090 119.950 -1.082 0.000 2.741 91 F HA 0.577 5.104 4.527 0.000 0.000 0.311 91 F C -1.323 174.067 175.800 -0.683 0.000 1.149 91 F CA -1.789 55.424 58.000 -1.312 0.000 0.930 91 F CB 1.675 40.236 39.000 -0.732 0.000 1.312 91 F HN 0.432 nan 8.300 nan 0.000 0.450 92 N N 2.006 120.634 118.700 -0.120 0.000 2.443 92 N HA 0.512 5.253 4.740 0.000 0.000 0.269 92 N C -2.231 173.469 175.510 0.317 0.000 0.985 92 N CA -0.323 52.838 53.050 0.184 0.000 0.921 92 N CB 1.683 40.302 38.487 0.220 0.000 1.195 92 N HN 0.890 nan 8.380 nan 0.000 0.492 93 L N 2.793 124.271 121.223 0.424 0.000 2.341 93 L HA 0.813 5.153 4.340 0.000 0.000 0.278 93 L C 0.159 177.248 176.870 0.365 0.000 1.005 93 L CA -0.485 54.622 54.840 0.446 0.000 0.818 93 L CB 1.676 44.045 42.059 0.517 0.000 1.259 93 L HN 0.581 nan 8.230 nan 0.000 0.418 94 G N 3.633 112.603 108.800 0.283 0.000 2.371 94 G HA2 0.592 4.552 3.960 0.000 0.000 0.326 94 G HA3 0.592 4.552 3.960 0.000 0.000 0.326 94 G C -1.733 173.330 174.900 0.272 0.000 1.127 94 G CA -0.245 44.961 45.100 0.176 0.000 0.885 94 G HN 0.801 nan 8.290 nan 0.000 0.477 95 Y N -1.285 119.083 120.300 0.114 0.000 2.713 95 Y HA 0.727 5.277 4.550 0.000 0.000 0.335 95 Y C -0.330 175.646 175.900 0.127 0.000 1.222 95 Y CA -1.792 56.383 58.100 0.126 0.000 1.061 95 Y CB 0.900 39.441 38.460 0.135 0.000 1.314 95 Y HN 0.837 nan 8.280 nan 0.000 0.453 96 A N 1.626 124.639 122.820 0.322 0.000 2.309 96 A HA 0.458 4.778 4.320 0.000 0.000 0.290 96 A C -0.405 177.459 177.584 0.467 0.000 1.206 96 A CA -0.382 51.806 52.037 0.252 0.000 0.850 96 A CB 0.243 19.195 19.000 -0.081 0.000 1.118 96 A HN 0.706 nan 8.150 nan 0.000 0.523 97 E N 2.656 123.157 120.200 0.501 0.000 2.156 97 E HA 0.473 4.823 4.350 0.000 0.000 0.279 97 E C -1.653 175.294 176.600 0.579 0.000 0.965 97 E CA -0.670 56.069 56.400 0.565 0.000 0.789 97 E CB 1.030 30.981 29.700 0.418 0.000 1.098 97 E HN 0.539 nan 8.360 nan 0.000 0.397 98 L N 6.170 127.648 121.223 0.425 0.000 2.319 98 L HA 0.538 4.878 4.340 0.000 0.000 0.281 98 L C -1.731 175.229 176.870 0.150 0.000 1.005 98 L CA -0.743 54.210 54.840 0.188 0.000 0.828 98 L CB 1.523 43.602 42.059 0.033 0.000 1.227 98 L HN 0.397 nan 8.230 nan 0.000 0.415 99 V N 6.247 126.237 119.914 0.127 0.000 2.686 99 V HA 0.588 4.708 4.120 0.000 0.000 0.306 99 V C -1.156 174.975 176.094 0.062 0.000 1.065 99 V CA -0.498 61.872 62.300 0.116 0.000 0.894 99 V CB 2.516 34.453 31.823 0.189 0.000 1.004 99 V HN 0.499 nan 8.190 nan 0.000 0.424 100 V N 6.907 126.842 119.914 0.035 0.000 2.385 100 V HA 0.556 4.676 4.120 0.000 0.000 0.269 100 V C -0.073 176.037 176.094 0.026 0.000 1.043 100 V CA -0.298 62.010 62.300 0.012 0.000 0.906 100 V CB 1.089 32.909 31.823 -0.005 0.000 0.995 100 V HN 0.941 nan 8.190 nan 0.000 0.467 101 E N 3.083 123.299 120.200 0.026 0.000 2.246 101 E HA 0.518 4.869 4.350 0.000 0.000 0.266 101 E C 0.623 177.234 176.600 0.018 0.000 0.880 101 E CA -0.568 55.851 56.400 0.031 0.000 0.762 101 E CB 1.979 31.712 29.700 0.055 0.000 1.180 101 E HN 0.893 nan 8.360 nan 0.000 0.416 102 G N 2.116 110.924 108.800 0.014 0.000 2.390 102 G HA2 -0.246 3.714 3.960 0.000 0.000 0.299 102 G HA3 -0.246 3.714 3.960 0.000 0.000 0.299 102 G C 0.935 175.836 174.900 0.002 0.000 1.002 102 G CA 0.922 46.027 45.100 0.008 0.000 0.979 102 G HN 1.223 nan 8.290 nan 0.000 0.513 103 G N -3.348 105.450 108.800 -0.003 0.000 2.184 103 G HA2 -0.043 3.918 3.960 0.000 0.000 0.264 103 G HA3 -0.043 3.918 3.960 0.000 0.000 0.264 103 G C 0.360 175.250 174.900 -0.016 0.000 0.975 103 G CA 0.630 45.724 45.100 -0.010 0.000 0.642 103 G HN 1.663 nan 8.290 nan 0.000 0.536 104 V N 0.620 120.525 119.914 -0.015 0.000 2.459 104 V HA 0.441 4.562 4.120 0.000 0.000 0.295 104 V C 0.422 176.493 176.094 -0.040 0.000 1.029 104 V CA -0.843 61.440 62.300 -0.028 0.000 0.874 104 V CB 1.811 33.620 31.823 -0.023 0.000 0.985 104 V HN 0.256 nan 8.190 nan 0.000 0.438 105 K N 5.365 125.726 120.400 -0.065 0.000 2.219 105 K HA 0.384 4.704 4.320 0.000 0.000 0.280 105 K C -0.127 176.398 176.600 -0.124 0.000 1.104 105 K CA -0.254 55.978 56.287 -0.091 0.000 0.925 105 K CB 0.506 32.933 32.500 -0.121 0.000 1.261 105 K HN 0.534 nan 8.250 nan 0.000 0.445 106 R N 2.736 123.170 120.500 -0.109 0.000 2.357 106 R HA 0.289 4.629 4.340 0.000 0.000 0.296 106 R C -0.102 176.047 176.300 -0.251 0.000 1.052 106 R CA -0.364 55.605 56.100 -0.219 0.000 0.988 106 R CB 0.958 31.164 30.300 -0.157 0.000 1.025 106 R HN 0.345 nan 8.270 nan 0.000 0.469 107 R N 2.811 123.088 120.500 -0.372 0.000 2.480 107 R HA 0.402 4.742 4.340 0.000 0.000 0.306 107 R C -1.088 175.173 176.300 -0.066 0.000 0.958 107 R CA -0.456 55.605 56.100 -0.066 0.000 0.861 107 R CB 1.346 31.646 30.300 0.001 0.000 1.171 107 R HN 0.406 nan 8.270 nan 0.000 0.445 108 F N 0.607 120.821 119.950 0.440 0.000 2.577 108 F HA 0.326 4.853 4.527 0.000 0.000 0.318 108 F C 0.417 176.172 175.800 -0.075 0.000 1.065 108 F CA -1.102 57.012 58.000 0.190 0.000 0.929 108 F CB 1.784 40.781 39.000 -0.006 0.000 1.237 108 F HN 0.324 nan 8.300 nan 0.000 0.468 109 N N 1.674 120.105 118.700 -0.448 0.000 2.500 109 N HA 0.263 5.004 4.740 0.000 0.000 0.236 109 N C -1.149 174.120 175.510 -0.401 0.000 1.022 109 N CA 0.157 52.670 53.050 -0.895 0.000 0.935 109 N CB 0.814 38.599 38.487 -1.170 0.000 1.147 109 N HN 0.623 nan 8.380 nan 0.000 0.512 110 T N 0.993 115.318 114.554 -0.382 0.000 2.940 110 T HA 0.621 4.971 4.350 0.000 0.000 0.288 110 T C -0.349 174.101 174.700 -0.418 0.000 1.033 110 T CA -0.685 61.148 62.100 -0.446 0.000 1.033 110 T CB 1.272 69.786 68.868 -0.590 0.000 1.079 110 T HN 0.530 nan 8.240 nan 0.000 0.496 111 S N 0.846 116.418 115.700 -0.214 0.000 2.541 111 S HA 0.808 5.278 4.470 0.000 0.000 0.271 111 S C -0.939 173.706 174.600 0.074 0.000 1.133 111 S CA -1.029 57.162 58.200 -0.015 0.000 0.876 111 S CB 0.901 64.152 63.200 0.085 0.000 1.105 111 S HN 0.864 nan 8.310 nan 0.000 0.470 112 I N -0.517 120.156 120.570 0.172 0.000 2.828 112 I HA 0.673 4.843 4.170 0.000 0.000 0.302 112 I C -1.488 174.679 176.117 0.083 0.000 1.101 112 I CA -1.532 59.851 61.300 0.138 0.000 1.031 112 I CB 1.807 39.951 38.000 0.240 0.000 1.231 112 I HN 0.584 nan 8.210 nan 0.000 0.427 113 L N 4.987 126.200 121.223 -0.015 0.000 2.296 113 L HA 0.652 4.992 4.340 0.000 0.000 0.286 113 L C -0.706 176.079 176.870 -0.142 0.000 1.023 113 L CA -0.964 53.873 54.840 -0.005 0.000 0.812 113 L CB 1.869 43.931 42.059 0.004 0.000 1.223 113 L HN 0.408 nan 8.230 nan 0.000 0.421 114 V N 1.637 121.353 119.914 -0.331 0.000 2.495 114 V HA 0.269 4.390 4.120 0.000 0.000 0.298 114 V C -0.362 175.565 176.094 -0.279 0.000 1.031 114 V CA -0.873 61.139 62.300 -0.481 0.000 0.871 114 V CB 1.977 33.070 31.823 -1.218 0.000 0.988 114 V HN 0.813 nan 8.190 nan 0.000 0.432 115 D N 3.650 123.974 120.400 -0.127 0.000 2.433 115 D HA 0.127 4.767 4.640 0.000 0.000 0.255 115 D C 0.984 177.259 176.300 -0.042 0.000 1.226 115 D CA -0.694 53.294 54.000 -0.020 0.000 1.015 115 D CB 0.582 41.380 40.800 -0.004 0.000 1.091 115 D HN 0.597 nan 8.370 nan 0.000 0.527 116 K N -0.988 119.421 120.400 0.014 0.000 2.574 116 K HA 0.018 4.338 4.320 0.000 0.000 0.193 116 K C 0.556 177.163 176.600 0.012 0.000 1.035 116 K CA 0.387 56.682 56.287 0.013 0.000 0.982 116 K CB -0.170 32.348 32.500 0.031 0.000 0.795 116 K HN 0.137 nan 8.250 nan 0.000 0.491 117 S N 0.260 115.964 115.700 0.007 0.000 2.539 117 S HA 0.206 4.676 4.470 0.000 0.000 0.221 117 S C 0.971 175.593 174.600 0.036 0.000 0.987 117 S CA 0.109 58.322 58.200 0.021 0.000 0.929 117 S CB 0.850 64.061 63.200 0.018 0.000 0.832 117 S HN 0.690 nan 8.310 nan 0.000 0.492 118 G N 2.411 111.221 108.800 0.018 0.000 2.148 118 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 118 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 118 G C -0.019 174.953 174.900 0.119 0.000 0.981 118 G CA 0.404 45.547 45.100 0.071 0.000 0.670 118 G HN 0.509 nan 8.290 nan 0.000 0.528 119 K N 0.520 120.942 120.400 0.037 0.000 2.183 119 K HA 0.614 4.934 4.320 0.000 0.000 0.274 119 K C 0.656 177.259 176.600 0.004 0.000 1.009 119 K CA -1.070 55.243 56.287 0.042 0.000 0.888 119 K CB 0.421 32.931 32.500 0.017 0.000 1.078 119 K HN 0.173 nan 8.250 nan 0.000 0.459 120 I N 5.456 126.053 120.570 0.045 0.000 2.505 120 I HA -0.076 4.094 4.170 0.000 0.000 0.287 120 I C 1.105 177.182 176.117 -0.066 0.000 1.104 120 I CA -0.293 61.010 61.300 0.005 0.000 1.387 120 I CB 1.035 39.075 38.000 0.066 0.000 1.404 120 I HN 0.557 nan 8.210 nan 0.000 0.528 121 V N 5.847 125.683 119.914 -0.130 0.000 2.599 121 V HA 0.218 4.338 4.120 0.000 0.000 0.245 121 V C 1.016 176.858 176.094 -0.421 0.000 1.046 121 V CA 1.014 63.206 62.300 -0.180 0.000 1.065 121 V CB -0.074 31.669 31.823 -0.133 0.000 0.703 121 V HN 0.933 nan 8.190 nan 0.000 0.464 122 G N -0.646 107.784 108.800 -0.618 0.000 2.601 122 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 122 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 122 G C -1.665 172.902 174.900 -0.555 0.000 1.456 122 G CA -0.535 43.852 45.100 -1.188 0.000 0.804 122 G HN 0.049 nan 8.290 nan 0.000 0.499 123 K N -0.795 119.442 120.400 -0.273 0.000 2.395 123 K HA 0.745 5.066 4.320 0.000 0.000 0.247 123 K C -2.008 174.695 176.600 0.171 0.000 0.973 123 K CA -1.008 55.273 56.287 -0.011 0.000 0.828 123 K CB 2.478 34.968 32.500 -0.018 0.000 1.272 123 K HN 0.583 nan 8.250 nan 0.000 0.439 124 Y N 1.378 121.665 120.300 -0.022 0.000 2.479 124 Y HA 0.446 4.996 4.550 0.000 0.000 0.338 124 Y C -1.691 174.132 175.900 -0.129 0.000 1.055 124 Y CA -0.772 57.306 58.100 -0.037 0.000 1.023 124 Y CB 1.724 40.200 38.460 0.026 0.000 1.287 124 Y HN 0.574 nan 8.280 nan 0.000 0.447 125 R N 4.417 124.249 120.500 -1.115 0.000 2.439 125 R HA 0.329 4.669 4.340 0.000 0.000 0.310 125 R C -0.974 174.637 176.300 -1.149 0.000 0.955 125 R CA -1.176 54.384 56.100 -0.899 0.000 0.853 125 R CB 1.759 31.628 30.300 -0.719 0.000 1.171 125 R HN 0.627 nan 8.270 nan 0.000 0.449 126 K N 3.314 123.299 120.400 -0.691 0.000 2.441 126 K HA -0.107 4.213 4.320 0.000 0.000 0.273 126 K C 0.560 177.053 176.600 -0.179 0.000 1.090 126 K CA 0.450 56.569 56.287 -0.279 0.000 1.158 126 K CB 0.367 32.818 32.500 -0.083 0.000 0.847 126 K HN 0.611 nan 8.250 nan 0.000 0.483 127 I N 2.984 123.504 120.570 -0.083 0.000 2.585 127 I HA -0.093 4.077 4.170 0.000 0.000 0.254 127 I C 0.188 176.149 176.117 -0.260 0.000 1.129 127 I CA 0.256 61.426 61.300 -0.217 0.000 1.455 127 I CB 0.007 37.781 38.000 -0.376 0.000 1.111 127 I HN 0.593 nan 8.210 nan 0.000 0.433 128 H N 2.232 121.359 119.070 0.095 0.000 2.787 128 H HA 0.413 4.969 4.556 0.000 0.000 0.275 128 H C -0.590 174.820 175.328 0.137 0.000 1.183 128 H CA -0.223 55.833 56.048 0.014 0.000 1.290 128 H CB 0.278 29.986 29.762 -0.090 0.000 1.438 128 H HN 0.059 nan 8.280 nan 0.000 0.487 129 L N 6.228 127.563 121.223 0.187 0.000 2.260 129 L HA 0.325 4.665 4.340 0.000 0.000 0.289 129 L C -1.945 175.084 176.870 0.264 0.000 1.057 129 L CA -1.890 53.091 54.840 0.235 0.000 0.811 129 L CB 0.809 42.989 42.059 0.201 0.000 1.184 129 L HN 0.450 nan 8.230 nan 0.000 0.429 130 P HA 0.474 nan 4.420 nan 0.000 0.297 130 P C 0.278 177.750 177.300 0.286 0.000 1.307 130 P CA 0.148 63.409 63.100 0.268 0.000 0.773 130 P CB 1.616 33.437 31.700 0.201 0.000 1.265 131 G N -0.232 108.698 108.800 0.216 0.000 2.488 131 G HA2 -0.107 3.854 3.960 0.000 0.000 0.237 131 G HA3 -0.107 3.854 3.960 0.000 0.000 0.237 131 G C -0.673 174.428 174.900 0.335 0.000 1.209 131 G CA 0.312 45.606 45.100 0.323 0.000 0.929 131 G HN 1.109 nan 8.290 nan 0.000 0.578 132 H N -1.763 117.381 119.070 0.124 0.000 2.941 132 H HA 0.840 5.396 4.556 0.000 0.000 0.344 132 H C 0.808 176.157 175.328 0.036 0.000 1.235 132 H CA -0.223 55.869 56.048 0.072 0.000 1.149 132 H CB 1.957 31.753 29.762 0.055 0.000 1.885 132 H HN 0.667 nan 8.280 nan 0.000 0.558 133 K N -0.764 119.668 120.400 0.054 0.000 2.365 133 K HA 0.136 4.456 4.320 0.000 0.000 0.195 133 K C -0.408 176.198 176.600 0.009 0.000 1.079 133 K CA 0.212 56.482 56.287 -0.028 0.000 0.979 133 K CB 0.673 33.189 32.500 0.027 0.000 0.929 133 K HN 0.550 nan 8.250 nan 0.000 0.523 134 E N 0.318 120.598 120.200 0.134 0.000 2.227 134 E HA 0.045 4.395 4.350 0.000 0.000 0.268 134 E C -1.418 175.353 176.600 0.284 0.000 0.907 134 E CA -0.916 55.589 56.400 0.174 0.000 0.786 134 E CB 1.070 30.855 29.700 0.141 0.000 1.191 134 E HN 0.087 nan 8.360 nan 0.000 0.411 135 Y N 1.527 121.873 120.300 0.078 0.000 2.810 135 Y HA -0.091 4.459 4.550 0.000 0.000 0.332 135 Y C -0.131 175.822 175.900 0.089 0.000 1.243 135 Y CA 0.901 59.036 58.100 0.058 0.000 1.537 135 Y CB 0.452 38.761 38.460 -0.252 0.000 1.265 135 Y HN 0.353 nan 8.280 nan 0.000 0.572 136 E N 5.238 125.043 120.200 -0.658 0.000 2.145 136 E HA 0.419 4.770 4.350 0.000 0.000 0.262 136 E C 0.307 176.436 176.600 -0.785 0.000 0.883 136 E CA -0.095 55.985 56.400 -0.534 0.000 0.748 136 E CB 1.410 30.867 29.700 -0.405 0.000 1.140 136 E HN 0.893 nan 8.360 nan 0.000 0.417 137 A N 3.411 125.952 122.820 -0.465 0.000 1.908 137 A HA -0.251 4.069 4.320 0.000 0.000 0.218 137 A C 1.867 179.382 177.584 -0.115 0.000 1.181 137 A CA 1.629 53.554 52.037 -0.187 0.000 0.627 137 A CB -0.706 18.348 19.000 0.090 0.000 0.818 137 A HN 0.824 nan 8.150 nan 0.000 0.445 138 Y N 0.110 120.309 120.300 -0.168 0.000 2.639 138 Y HA 0.122 4.673 4.550 0.000 0.000 0.297 138 Y C 0.795 176.606 175.900 -0.148 0.000 1.151 138 Y CA 0.089 58.114 58.100 -0.125 0.000 1.335 138 Y CB -0.395 37.995 38.460 -0.117 0.000 0.994 138 Y HN 0.152 nan 8.280 nan 0.000 0.548 139 R N 2.742 122.689 120.500 -0.922 0.000 2.308 139 R HA 0.157 4.497 4.340 0.000 0.000 0.305 139 R C -1.620 174.426 176.300 -0.423 0.000 1.053 139 R CA -1.539 54.040 56.100 -0.869 0.000 0.957 139 R CB 0.447 30.236 30.300 -0.851 0.000 1.022 139 R HN 0.136 nan 8.270 nan 0.000 0.461 140 P HA -0.095 nan 4.420 nan 0.000 0.223 140 P C -0.433 176.900 177.300 0.054 0.000 1.151 140 P CA 1.123 64.155 63.100 -0.113 0.000 0.787 140 P CB 0.163 31.820 31.700 -0.072 0.000 0.788 141 F N -2.591 117.369 119.950 0.016 0.000 2.650 141 F HA 0.535 5.062 4.527 0.000 0.000 0.310 141 F C -0.573 175.254 175.800 0.045 0.000 1.112 141 F CA -1.613 56.415 58.000 0.047 0.000 0.986 141 F CB 0.323 39.348 39.000 0.042 0.000 1.285 141 F HN -0.380 nan 8.300 nan 0.000 0.440 142 Q N 1.135 121.120 119.800 0.309 0.000 2.316 142 Q HA 0.260 4.600 4.340 0.000 0.000 0.215 142 Q C -1.041 175.218 176.000 0.432 0.000 1.020 142 Q CA -0.293 55.713 55.803 0.337 0.000 0.970 142 Q CB 1.124 30.049 28.738 0.312 0.000 1.187 142 Q HN 1.012 nan 8.270 nan 0.000 0.546 143 H N -0.200 119.082 119.070 0.352 0.000 2.696 143 H HA 0.291 4.847 4.556 0.000 0.000 0.221 143 H C -0.699 174.556 175.328 -0.122 0.000 1.399 143 H CA -0.004 56.182 56.048 0.231 0.000 1.408 143 H CB -0.517 29.451 29.762 0.343 0.000 1.853 143 H HN 0.362 nan 8.280 nan 0.000 0.546 144 L N 2.122 123.128 121.223 -0.362 0.000 2.922 144 L HA 0.116 4.456 4.340 0.000 0.000 0.244 144 L C 1.508 178.059 176.870 -0.531 0.000 1.324 144 L CA 0.228 54.687 54.840 -0.636 0.000 1.172 144 L CB -0.096 41.472 42.059 -0.817 0.000 1.545 144 L HN 0.610 nan 8.230 nan 0.000 0.438 145 E N 0.447 120.556 120.200 -0.153 0.000 2.110 145 E HA -0.206 4.144 4.350 0.000 0.000 0.193 145 E C 1.626 178.282 176.600 0.093 0.000 0.988 145 E CA 1.034 57.489 56.400 0.092 0.000 0.804 145 E CB 0.116 30.044 29.700 0.379 0.000 0.745 145 E HN 0.515 nan 8.360 nan 0.000 0.458 146 K N 0.384 120.801 120.400 0.029 0.000 2.362 146 K HA -0.108 4.213 4.320 0.000 0.000 0.200 146 K C 2.121 178.693 176.600 -0.047 0.000 1.046 146 K CA 0.548 56.856 56.287 0.035 0.000 0.952 146 K CB 0.039 32.566 32.500 0.046 0.000 0.753 146 K HN -0.023 nan 8.250 nan 0.000 0.466 147 R N -0.179 120.194 120.500 -0.213 0.000 2.105 147 R HA 0.006 4.346 4.340 0.000 0.000 0.214 147 R C 1.319 177.545 176.300 -0.123 0.000 1.091 147 R CA 0.720 56.677 56.100 -0.240 0.000 1.007 147 R CB 0.178 30.199 30.300 -0.465 0.000 0.912 147 R HN 0.252 nan 8.270 nan 0.000 0.450 148 Y N -1.001 119.187 120.300 -0.185 0.000 2.511 148 Y HA 0.201 4.751 4.550 0.000 0.000 0.279 148 Y C -0.129 175.439 175.900 -0.554 0.000 1.157 148 Y CA -0.549 57.329 58.100 -0.369 0.000 1.300 148 Y CB 0.492 38.663 38.460 -0.482 0.000 1.052 148 Y HN -0.094 nan 8.280 nan 0.000 0.529 149 F N 0.119 120.175 119.950 0.176 0.000 2.626 149 F HA 0.312 4.839 4.527 0.000 0.000 0.311 149 F C -0.513 175.281 175.800 -0.010 0.000 1.088 149 F CA -1.505 56.546 58.000 0.086 0.000 0.949 149 F CB 1.757 40.824 39.000 0.111 0.000 1.322 149 F HN -0.199 nan 8.300 nan 0.000 0.461 150 E N 0.907 121.173 120.200 0.110 0.000 2.227 150 E HA 0.576 4.926 4.350 0.000 0.000 0.268 150 E C -3.029 173.624 176.600 0.088 0.000 0.907 150 E CA -2.520 53.890 56.400 0.018 0.000 0.786 150 E CB 1.803 31.429 29.700 -0.124 0.000 1.191 150 E HN 0.100 nan 8.360 nan 0.000 0.411 151 P HA 0.003 nan 4.420 nan 0.000 0.263 151 P C 0.110 177.469 177.300 0.099 0.000 1.175 151 P CA 0.414 63.537 63.100 0.039 0.000 0.761 151 P CB 0.461 32.148 31.700 -0.022 0.000 0.794 152 G N 2.409 111.201 108.800 -0.014 0.000 2.559 152 G HA2 0.072 4.032 3.960 0.000 0.000 0.235 152 G HA3 0.072 4.032 3.960 0.000 0.000 0.235 152 G C 0.329 175.150 174.900 -0.132 0.000 1.266 152 G CA -0.300 44.726 45.100 -0.124 0.000 0.847 152 G HN 0.618 nan 8.290 nan 0.000 0.583 153 D N 0.762 121.052 120.400 -0.183 0.000 2.538 153 D HA 0.036 4.677 4.640 0.000 0.000 0.231 153 D C 1.189 177.387 176.300 -0.169 0.000 1.229 153 D CA -0.146 53.781 54.000 -0.122 0.000 0.828 153 D CB 0.024 40.812 40.800 -0.019 0.000 1.035 153 D HN 0.346 nan 8.370 nan 0.000 0.495 154 L N -0.335 120.752 121.223 -0.226 0.000 2.858 154 L HA 0.402 4.743 4.340 0.000 0.000 0.251 154 L C 1.313 178.112 176.870 -0.117 0.000 1.149 154 L CA 0.032 54.785 54.840 -0.145 0.000 0.955 154 L CB 0.365 42.351 42.059 -0.123 0.000 1.289 154 L HN 0.239 nan 8.230 nan 0.000 0.542 155 G N 1.112 109.779 108.800 -0.221 0.000 2.601 155 G HA2 -0.317 3.644 3.960 0.000 0.000 0.252 155 G HA3 -0.317 3.644 3.960 0.000 0.000 0.252 155 G C -0.460 174.229 174.900 -0.352 0.000 1.294 155 G CA -0.232 44.690 45.100 -0.296 0.000 0.912 155 G HN 0.097 nan 8.290 nan 0.000 0.574 156 F N 2.612 122.616 119.950 0.090 0.000 2.366 156 F HA 0.454 4.981 4.527 0.000 0.000 0.357 156 F C -1.361 174.399 175.800 -0.067 0.000 1.107 156 F CA -1.331 56.681 58.000 0.019 0.000 1.208 156 F CB 1.615 40.602 39.000 -0.022 0.000 1.464 156 F HN 0.319 nan 8.300 nan 0.000 0.501 157 P HA 0.292 nan 4.420 nan 0.000 0.276 157 P C -0.735 176.380 177.300 -0.309 0.000 1.252 157 P CA -0.284 62.679 63.100 -0.228 0.000 0.802 157 P CB 2.550 33.991 31.700 -0.431 0.000 1.035 158 V N 1.914 121.581 119.914 -0.413 0.000 2.483 158 V HA 0.332 4.452 4.120 0.000 0.000 0.297 158 V C -0.646 175.238 176.094 -0.349 0.000 1.027 158 V CA -0.423 61.721 62.300 -0.259 0.000 0.855 158 V CB 0.960 32.717 31.823 -0.110 0.000 0.995 158 V HN 0.433 nan 8.190 nan 0.000 0.424 159 Y N 1.205 121.494 120.300 -0.018 0.000 2.528 159 Y HA 0.547 5.097 4.550 0.000 0.000 0.335 159 Y C 0.163 176.041 175.900 -0.036 0.000 1.093 159 Y CA -1.155 56.934 58.100 -0.019 0.000 1.134 159 Y CB 1.265 39.717 38.460 -0.015 0.000 1.253 159 Y HN 0.508 nan 8.280 nan 0.000 0.478 160 D N 1.832 122.320 120.400 0.148 0.000 2.339 160 D HA 0.323 4.963 4.640 0.000 0.000 0.241 160 D C -1.005 175.318 176.300 0.039 0.000 1.183 160 D CA 0.072 54.108 54.000 0.059 0.000 0.859 160 D CB 1.282 42.108 40.800 0.045 0.000 1.067 160 D HN 0.148 nan 8.370 nan 0.000 0.484 161 V N 3.408 123.314 119.914 -0.014 0.000 2.349 161 V HA 0.112 4.232 4.120 0.000 0.000 0.284 161 V C -0.182 175.880 176.094 -0.053 0.000 1.014 161 V CA -0.905 61.369 62.300 -0.043 0.000 0.826 161 V CB 1.278 33.032 31.823 -0.117 0.000 1.009 161 V HN 0.528 nan 8.190 nan 0.000 0.431 162 D N 4.875 125.263 120.400 -0.020 0.000 2.697 162 D HA -0.265 4.375 4.640 0.000 0.000 0.235 162 D C 1.115 177.399 176.300 -0.028 0.000 1.167 162 D CA 1.189 55.180 54.000 -0.015 0.000 0.656 162 D CB -0.619 40.180 40.800 -0.002 0.000 1.025 162 D HN 1.478 nan 8.370 nan 0.000 0.419 163 A N -2.145 120.662 122.820 -0.022 0.000 2.887 163 A HA -0.035 4.285 4.320 0.000 0.000 0.257 163 A C 0.682 178.245 177.584 -0.035 0.000 1.372 163 A CA 1.718 53.742 52.037 -0.022 0.000 0.879 163 A CB -1.553 17.436 19.000 -0.018 0.000 1.082 163 A HN 1.590 nan 8.150 nan 0.000 0.703 164 A N -0.208 122.580 122.820 -0.054 0.000 2.393 164 A HA 0.670 4.990 4.320 0.000 0.000 0.306 164 A C -0.187 177.362 177.584 -0.059 0.000 1.050 164 A CA -0.686 51.308 52.037 -0.072 0.000 0.724 164 A CB 0.934 19.852 19.000 -0.136 0.000 1.248 164 A HN 0.324 nan 8.150 nan 0.000 0.424 165 K N 2.784 123.165 120.400 -0.032 0.000 2.284 165 K HA 0.410 4.731 4.320 0.000 0.000 0.287 165 K C -0.716 175.866 176.600 -0.030 0.000 1.081 165 K CA 0.437 56.714 56.287 -0.016 0.000 0.910 165 K CB 0.601 33.101 32.500 -0.000 0.000 1.088 165 K HN 0.755 nan 8.250 nan 0.000 0.478 166 M N 1.372 120.951 119.600 -0.034 0.000 2.311 166 M HA 0.393 4.873 4.480 0.000 0.000 0.325 166 M C 0.456 176.755 176.300 -0.001 0.000 1.061 166 M CA -0.760 54.506 55.300 -0.057 0.000 0.957 166 M CB 2.355 34.855 32.600 -0.166 0.000 1.646 166 M HN 0.577 nan 8.290 nan 0.000 0.434 167 G N 3.070 111.852 108.800 -0.029 0.000 2.420 167 G HA2 0.828 4.788 3.960 0.000 0.000 0.331 167 G HA3 0.828 4.788 3.960 0.000 0.000 0.331 167 G C -1.085 173.761 174.900 -0.090 0.000 1.168 167 G CA -0.706 44.365 45.100 -0.047 0.000 0.936 167 G HN 0.626 nan 8.290 nan 0.000 0.479 168 M N 0.968 120.478 119.600 -0.149 0.000 2.508 168 M HA 0.590 5.070 4.480 0.000 0.000 0.327 168 M C -1.000 175.024 176.300 -0.460 0.000 1.160 168 M CA -0.694 54.452 55.300 -0.257 0.000 0.980 168 M CB 2.239 34.772 32.600 -0.113 0.000 1.693 168 M HN 0.596 nan 8.290 nan 0.000 0.452 169 F N 1.023 120.797 119.950 -0.292 0.000 2.599 169 F HA 0.869 5.396 4.527 0.000 0.000 0.311 169 F C -1.742 174.117 175.800 0.100 0.000 1.076 169 F CA -1.311 56.568 58.000 -0.202 0.000 0.937 169 F CB 1.096 39.943 39.000 -0.254 0.000 1.282 169 F HN 0.426 nan 8.300 nan 0.000 0.460 170 I N 3.209 124.111 120.570 0.554 0.000 2.439 170 I HA 0.559 4.729 4.170 0.000 0.000 0.285 170 I C 0.662 177.106 176.117 0.544 0.000 1.021 170 I CA -0.553 61.004 61.300 0.428 0.000 1.091 170 I CB 1.338 39.534 38.000 0.328 0.000 1.242 170 I HN 1.195 nan 8.210 nan 0.000 0.439 171 A N 6.135 129.302 122.820 0.578 0.000 5.213 171 A HA -0.381 3.939 4.320 0.000 0.000 0.347 171 A C 1.948 179.776 177.584 0.406 0.000 1.682 171 A CA 2.258 54.599 52.037 0.506 0.000 0.701 171 A CB -1.428 17.802 19.000 0.382 0.000 1.474 171 A HN 0.894 nan 8.150 nan 0.000 0.405 172 N N 0.099 119.011 118.700 0.353 0.000 2.247 172 N HA -0.238 4.503 4.740 0.000 0.000 0.189 172 N C 1.172 176.931 175.510 0.415 0.000 1.009 172 N CA 2.133 55.384 53.050 0.335 0.000 0.872 172 N CB -0.560 38.154 38.487 0.377 0.000 0.980 172 N HN 0.626 nan 8.380 nan 0.000 0.436 173 D N 0.794 121.478 120.400 0.473 0.000 2.149 173 D HA -0.203 4.437 4.640 0.000 0.000 0.198 173 D C 1.985 178.430 176.300 0.242 0.000 0.990 173 D CA 0.827 55.118 54.000 0.486 0.000 0.839 173 D CB -0.271 40.873 40.800 0.572 0.000 0.948 173 D HN 0.642 nan 8.370 nan 0.000 0.460 174 R N 0.977 121.499 120.500 0.036 0.000 2.249 174 R HA -0.048 4.292 4.340 0.000 0.000 0.230 174 R C 1.552 177.910 176.300 0.096 0.000 1.121 174 R CA 0.890 56.906 56.100 -0.139 0.000 0.997 174 R CB -0.280 29.723 30.300 -0.494 0.000 0.867 174 R HN 0.139 nan 8.270 nan 0.000 0.465 175 R N -0.441 120.039 120.500 -0.034 0.000 2.297 175 R HA 0.079 4.419 4.340 0.000 0.000 0.197 175 R C -0.431 175.590 176.300 -0.465 0.000 0.943 175 R CA 0.239 56.167 56.100 -0.287 0.000 1.038 175 R CB 0.176 30.229 30.300 -0.413 0.000 0.957 175 R HN 0.156 nan 8.270 nan 0.000 0.484 176 W N 2.440 123.650 121.300 -0.149 0.000 2.314 176 W HA 0.282 4.942 4.660 0.000 0.000 0.310 176 W C -1.539 174.926 176.519 -0.089 0.000 1.075 176 W CA -2.469 54.746 57.345 -0.217 0.000 1.253 176 W CB 1.033 30.168 29.460 -0.542 0.000 1.238 176 W HN -0.143 nan 8.180 nan 0.000 0.440 177 P HA -0.231 nan 4.420 nan 0.000 0.219 177 P C 0.739 178.049 177.300 0.017 0.000 1.146 177 P CA 1.745 64.832 63.100 -0.021 0.000 0.808 177 P CB 0.551 32.171 31.700 -0.134 0.000 0.779 178 E N 0.540 120.758 120.200 0.031 0.000 2.077 178 E HA -0.128 4.222 4.350 0.000 0.000 0.193 178 E C 2.355 178.800 176.600 -0.257 0.000 0.989 178 E CA 1.645 58.012 56.400 -0.056 0.000 0.800 178 E CB -1.059 28.658 29.700 0.028 0.000 0.746 178 E HN 0.229 nan 8.360 nan 0.000 0.452 179 A N 0.158 122.782 122.820 -0.326 0.000 1.877 179 A HA -0.179 4.141 4.320 0.000 0.000 0.216 179 A C 1.884 179.219 177.584 -0.414 0.000 1.186 179 A CA 1.447 53.010 52.037 -0.790 0.000 0.620 179 A CB -1.112 17.670 19.000 -0.363 0.000 0.822 179 A HN 0.371 nan 8.150 nan 0.000 0.443 180 W N -0.596 120.550 121.300 -0.257 0.000 2.355 180 W HA -0.122 4.538 4.660 0.000 0.000 0.309 180 W C 2.503 178.934 176.519 -0.146 0.000 1.206 180 W CA 1.729 58.974 57.345 -0.167 0.000 1.284 180 W CB -0.338 29.025 29.460 -0.161 0.000 1.145 180 W HN 0.267 nan 8.180 nan 0.000 0.502 181 R N 0.616 121.152 120.500 0.060 0.000 2.081 181 R HA -0.138 4.202 4.340 0.000 0.000 0.235 181 R C 1.873 178.155 176.300 -0.030 0.000 1.131 181 R CA 1.823 57.906 56.100 -0.029 0.000 0.960 181 R CB -1.163 29.054 30.300 -0.137 0.000 0.856 181 R HN 0.103 nan 8.270 nan 0.000 0.436 182 V N 0.558 120.419 119.914 -0.087 0.000 2.343 182 V HA -0.274 3.846 4.120 0.000 0.000 0.247 182 V C 2.310 178.414 176.094 0.017 0.000 1.051 182 V CA 2.227 64.506 62.300 -0.035 0.000 1.036 182 V CB -0.420 31.375 31.823 -0.046 0.000 0.654 182 V HN 0.353 nan 8.190 nan 0.000 0.451 183 M N -0.023 119.570 119.600 -0.011 0.000 2.254 183 M HA -0.013 4.468 4.480 0.000 0.000 0.265 183 M C 2.271 178.610 176.300 0.065 0.000 1.066 183 M CA 1.739 57.047 55.300 0.014 0.000 1.123 183 M CB -0.771 31.805 32.600 -0.040 0.000 1.388 183 M HN 0.482 nan 8.290 nan 0.000 0.425 184 G N 0.720 109.592 108.800 0.120 0.000 2.418 184 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 184 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 184 G C 1.490 176.562 174.900 0.287 0.000 1.158 184 G CA 0.493 45.724 45.100 0.219 0.000 0.771 184 G HN 0.338 nan 8.290 nan 0.000 0.545 185 L N -0.316 121.058 121.223 0.253 0.000 2.201 185 L HA 0.051 4.392 4.340 0.000 0.000 0.212 185 L C 2.741 179.695 176.870 0.140 0.000 1.105 185 L CA 0.573 55.556 54.840 0.239 0.000 0.775 185 L CB -0.111 42.015 42.059 0.113 0.000 0.913 185 L HN 0.131 nan 8.230 nan 0.000 0.440 186 R N 0.001 120.554 120.500 0.088 0.000 2.320 186 R HA 0.116 4.457 4.340 0.000 0.000 0.211 186 R C 1.144 177.462 176.300 0.031 0.000 0.931 186 R CA 0.560 56.686 56.100 0.043 0.000 1.071 186 R CB 0.135 30.441 30.300 0.011 0.000 1.025 186 R HN 0.404 nan 8.270 nan 0.000 0.495 187 G N 0.717 109.547 108.800 0.049 0.000 2.136 187 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 187 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 187 G C 0.257 175.170 174.900 0.022 0.000 0.989 187 G CA 0.006 45.120 45.100 0.023 0.000 0.682 187 G HN 0.504 nan 8.290 nan 0.000 0.522 188 A N -0.338 122.501 122.820 0.033 0.000 2.540 188 A HA 0.533 4.853 4.320 0.000 0.000 0.239 188 A C 1.081 178.704 177.584 0.065 0.000 1.061 188 A CA 1.361 53.420 52.037 0.036 0.000 0.758 188 A CB 0.186 19.206 19.000 0.033 0.000 0.991 188 A HN 0.593 nan 8.150 nan 0.000 0.502 189 E N 1.307 121.552 120.200 0.074 0.000 2.340 189 E HA 0.230 4.580 4.350 0.000 0.000 0.198 189 E C -0.410 176.321 176.600 0.218 0.000 0.961 189 E CA 0.465 56.950 56.400 0.142 0.000 0.905 189 E CB 0.377 30.146 29.700 0.116 0.000 0.884 189 E HN 0.729 nan 8.360 nan 0.000 0.491 190 I N 1.768 122.411 120.570 0.121 0.000 2.499 190 I HA 0.354 4.524 4.170 0.000 0.000 0.288 190 I C -0.910 175.246 176.117 0.065 0.000 1.048 190 I CA -0.619 60.757 61.300 0.126 0.000 1.062 190 I CB 2.223 40.218 38.000 -0.007 0.000 1.238 190 I HN -0.114 nan 8.210 nan 0.000 0.426 191 I N 6.261 126.896 120.570 0.108 0.000 2.410 191 I HA 0.447 4.618 4.170 0.000 0.000 0.286 191 I C -0.363 175.820 176.117 0.110 0.000 1.009 191 I CA -0.489 60.818 61.300 0.011 0.000 1.111 191 I CB 1.484 39.378 38.000 -0.177 0.000 1.262 191 I HN 0.683 nan 8.210 nan 0.000 0.443 192 C N 3.223 122.525 119.300 0.003 0.000 3.080 192 C HA 1.077 5.537 4.460 0.000 0.000 0.307 192 C C 0.094 174.645 174.990 -0.731 0.000 1.311 192 C CA -0.480 58.488 59.018 -0.084 0.000 1.533 192 C CB 1.077 28.826 27.740 0.014 0.000 1.970 192 C HN 1.001 nan 8.230 nan 0.000 0.467 193 G N -0.433 107.821 108.800 -0.910 0.000 2.340 193 G HA2 0.743 4.703 3.960 0.000 0.000 0.299 193 G HA3 0.743 4.703 3.960 0.000 0.000 0.299 193 G C -0.814 173.893 174.900 -0.321 0.000 1.291 193 G CA 0.160 44.644 45.100 -1.027 0.000 0.841 193 G HN 1.802 nan 8.290 nan 0.000 0.500 194 G N -1.800 106.965 108.800 -0.058 0.000 3.015 194 G HA2 0.974 4.934 3.960 0.000 0.000 0.281 194 G HA3 0.974 4.934 3.960 0.000 0.000 0.281 194 G C -1.300 173.813 174.900 0.355 0.000 1.386 194 G CA -0.270 44.934 45.100 0.172 0.000 0.959 194 G HN 1.769 nan 8.290 nan 0.000 0.522 195 Y N -2.407 117.975 120.300 0.136 0.000 2.656 195 Y HA 0.656 5.206 4.550 0.000 0.000 0.334 195 Y C -1.207 174.678 175.900 -0.024 0.000 1.179 195 Y CA -1.558 56.599 58.100 0.095 0.000 1.050 195 Y CB 1.421 39.957 38.460 0.126 0.000 1.308 195 Y HN 0.352 nan 8.280 nan 0.000 0.456 196 N N 1.528 120.231 118.700 0.005 0.000 2.664 196 N HA 0.263 5.003 4.740 0.000 0.000 0.257 196 N C -1.567 173.834 175.510 -0.182 0.000 1.108 196 N CA -0.434 52.448 53.050 -0.281 0.000 0.822 196 N CB 1.991 40.000 38.487 -0.797 0.000 1.199 196 N HN 0.712 nan 8.380 nan 0.000 0.529 197 T N 2.256 116.819 114.554 0.015 0.000 2.963 197 T HA 0.336 4.687 4.350 0.000 0.000 0.343 197 T C -2.537 172.164 174.700 0.001 0.000 1.146 197 T CA -1.288 60.833 62.100 0.034 0.000 1.016 197 T CB 1.607 70.524 68.868 0.081 0.000 1.046 197 T HN 0.096 nan 8.240 nan 0.000 0.496 198 P HA 0.076 nan 4.420 nan 0.000 0.266 198 P C 1.195 178.554 177.300 0.099 0.000 1.195 198 P CA -0.117 62.994 63.100 0.019 0.000 0.768 198 P CB 0.432 32.193 31.700 0.102 0.000 0.838 199 T N -1.509 113.109 114.554 0.106 0.000 3.160 199 T HA -0.043 4.307 4.350 0.000 0.000 0.257 199 T C 0.428 175.257 174.700 0.215 0.000 1.147 199 T CA 0.721 62.897 62.100 0.126 0.000 1.064 199 T CB -0.731 68.192 68.868 0.091 0.000 0.949 199 T HN 0.447 nan 8.240 nan 0.000 0.526 200 H N 0.921 120.104 119.070 0.188 0.000 2.529 200 H HA 0.634 5.191 4.556 0.000 0.000 0.348 200 H C -1.330 174.126 175.328 0.213 0.000 1.079 200 H CA -1.243 54.930 56.048 0.208 0.000 1.198 200 H CB 1.229 31.151 29.762 0.267 0.000 1.521 200 H HN 0.104 nan 8.280 nan 0.000 0.514 201 N N 5.697 124.088 118.700 -0.515 0.000 2.524 201 N HA 0.292 5.032 4.740 0.000 0.000 0.261 201 N C -2.229 172.893 175.510 -0.648 0.000 0.998 201 N CA -2.150 50.647 53.050 -0.423 0.000 0.915 201 N CB 1.915 40.313 38.487 -0.148 0.000 1.187 201 N HN 0.366 nan 8.380 nan 0.000 0.507 202 P HA -0.106 nan 4.420 nan 0.000 0.216 202 P C -1.494 175.782 177.300 -0.041 0.000 1.157 202 P CA 1.390 64.252 63.100 -0.397 0.000 0.880 202 P CB -0.357 31.000 31.700 -0.572 0.000 0.791 203 P HA -0.062 nan 4.420 nan 0.000 0.216 203 P C 0.079 177.348 177.300 -0.053 0.000 1.153 203 P CA 1.374 64.502 63.100 0.048 0.000 0.848 203 P CB 0.034 31.739 31.700 0.010 0.000 0.787 204 V N 0.707 120.550 119.914 -0.119 0.000 2.467 204 V HA 0.155 4.275 4.120 0.000 0.000 0.260 204 V C -1.709 174.283 176.094 -0.170 0.000 0.963 204 V CA -0.986 61.193 62.300 -0.201 0.000 0.856 204 V CB 1.371 32.978 31.823 -0.359 0.000 1.087 204 V HN 0.089 nan 8.190 nan 0.000 0.467 205 P HA -0.170 nan 4.420 nan 0.000 0.226 205 P C 1.247 178.604 177.300 0.095 0.000 1.153 205 P CA 0.882 63.995 63.100 0.022 0.000 0.777 205 P CB 0.375 32.156 31.700 0.135 0.000 0.794 206 Q N -0.436 119.387 119.800 0.040 0.000 2.515 206 Q HA -0.135 4.205 4.340 0.000 0.000 0.212 206 Q C 0.740 176.940 176.000 0.333 0.000 0.970 206 Q CA 1.119 57.016 55.803 0.156 0.000 0.941 206 Q CB -1.207 27.590 28.738 0.097 0.000 0.998 206 Q HN 0.551 nan 8.270 nan 0.000 0.518 207 H N -0.388 118.735 119.070 0.087 0.000 2.755 207 H HA 0.111 4.668 4.556 0.000 0.000 0.273 207 H C 0.493 175.797 175.328 -0.040 0.000 1.055 207 H CA -0.444 55.595 56.048 -0.015 0.000 1.191 207 H CB 0.798 30.596 29.762 0.060 0.000 1.536 207 H HN 0.175 nan 8.280 nan 0.000 0.529 208 D N 0.896 121.421 120.400 0.208 0.000 2.116 208 D HA -0.192 4.449 4.640 0.000 0.000 0.193 208 D C 2.102 178.491 176.300 0.148 0.000 0.998 208 D CA 1.339 55.454 54.000 0.190 0.000 0.836 208 D CB -0.326 40.629 40.800 0.257 0.000 0.951 208 D HN 0.675 nan 8.370 nan 0.000 0.449 209 H N -0.160 118.948 119.070 0.063 0.000 2.567 209 H HA 0.033 4.590 4.556 0.000 0.000 0.276 209 H C 1.454 176.775 175.328 -0.012 0.000 1.016 209 H CA 0.422 56.484 56.048 0.024 0.000 1.186 209 H CB -0.535 29.232 29.762 0.008 0.000 1.351 209 H HN 0.221 nan 8.280 nan 0.000 0.605 210 L N 0.614 121.615 121.223 -0.371 0.000 2.728 210 L HA 0.127 4.468 4.340 0.000 0.000 0.238 210 L C 1.628 178.374 176.870 -0.206 0.000 1.143 210 L CA -0.022 54.584 54.840 -0.390 0.000 0.937 210 L CB 0.276 41.903 42.059 -0.721 0.000 1.225 210 L HN 0.074 nan 8.230 nan 0.000 0.507 211 T N -0.571 113.957 114.554 -0.044 0.000 2.684 211 T HA -0.236 4.114 4.350 0.000 0.000 0.267 211 T C 2.111 176.864 174.700 0.088 0.000 1.036 211 T CA 2.142 64.267 62.100 0.043 0.000 1.148 211 T CB -0.028 68.878 68.868 0.064 0.000 0.863 211 T HN 0.355 nan 8.240 nan 0.000 0.436 212 S N 0.579 116.350 115.700 0.119 0.000 2.348 212 S HA -0.122 4.349 4.470 0.000 0.000 0.221 212 S C 1.805 176.529 174.600 0.206 0.000 1.033 212 S CA 1.214 59.556 58.200 0.238 0.000 1.010 212 S CB -0.684 62.713 63.200 0.327 0.000 0.891 212 S HN 0.419 nan 8.310 nan 0.000 0.442 213 F N 2.149 122.087 119.950 -0.020 0.000 2.063 213 F HA -0.210 4.317 4.527 0.000 0.000 0.298 213 F C 2.110 177.885 175.800 -0.041 0.000 1.109 213 F CA 2.546 60.494 58.000 -0.087 0.000 1.212 213 F CB -1.124 37.747 39.000 -0.215 0.000 0.973 213 F HN 0.447 nan 8.300 nan 0.000 0.480 214 H N -2.738 116.205 119.070 -0.211 0.000 2.387 214 H HA -0.180 4.376 4.556 0.000 0.000 0.299 214 H C 2.125 177.291 175.328 -0.271 0.000 1.090 214 H CA 1.142 56.981 56.048 -0.349 0.000 1.332 214 H CB -0.261 29.402 29.762 -0.164 0.000 1.386 214 H HN 0.475 nan 8.280 nan 0.000 0.516 215 H N 0.895 119.903 119.070 -0.103 0.000 2.299 215 H HA -0.072 4.484 4.556 0.000 0.000 0.302 215 H C 2.102 177.319 175.328 -0.184 0.000 1.078 215 H CA 1.489 57.436 56.048 -0.169 0.000 1.323 215 H CB -0.375 29.285 29.762 -0.170 0.000 1.381 215 H HN 0.199 nan 8.280 nan 0.000 0.498 216 L N -0.361 120.629 121.223 -0.389 0.000 2.093 216 L HA -0.094 4.246 4.340 0.000 0.000 0.208 216 L C 2.494 179.130 176.870 -0.389 0.000 1.085 216 L CA 0.859 55.444 54.840 -0.424 0.000 0.755 216 L CB -0.439 41.492 42.059 -0.214 0.000 0.904 216 L HN 0.305 nan 8.230 nan 0.000 0.435 217 L N -0.469 120.485 121.223 -0.448 0.000 2.042 217 L HA -0.190 4.150 4.340 0.000 0.000 0.210 217 L C 2.561 179.177 176.870 -0.423 0.000 1.076 217 L CA 1.830 56.376 54.840 -0.491 0.000 0.749 217 L CB -0.483 41.129 42.059 -0.744 0.000 0.893 217 L HN 0.080 nan 8.230 nan 0.000 0.432 218 S N -0.793 114.662 115.700 -0.408 0.000 2.368 218 S HA -0.135 4.335 4.470 0.000 0.000 0.224 218 S C 1.899 176.230 174.600 -0.448 0.000 1.029 218 S CA 1.598 59.559 58.200 -0.400 0.000 0.988 218 S CB -0.271 62.752 63.200 -0.295 0.000 0.838 218 S HN 0.378 nan 8.310 nan 0.000 0.462 219 M N 1.533 120.915 119.600 -0.364 0.000 2.099 219 M HA -0.048 4.432 4.480 0.000 0.000 0.262 219 M C 2.205 178.306 176.300 -0.332 0.000 1.067 219 M CA 1.427 56.580 55.300 -0.246 0.000 1.124 219 M CB -1.505 30.976 32.600 -0.199 0.000 1.353 219 M HN 0.356 nan 8.290 nan 0.000 0.410 220 Q N -0.285 119.330 119.800 -0.309 0.000 2.079 220 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 220 Q C 2.226 178.055 176.000 -0.284 0.000 0.974 220 Q CA 1.705 57.358 55.803 -0.250 0.000 0.840 220 Q CB -0.277 28.332 28.738 -0.215 0.000 0.898 220 Q HN 0.570 nan 8.270 nan 0.000 0.430 221 A N 0.857 123.459 122.820 -0.364 0.000 1.898 221 A HA -0.086 4.234 4.320 0.000 0.000 0.216 221 A C 2.268 179.519 177.584 -0.555 0.000 1.181 221 A CA 1.557 53.392 52.037 -0.336 0.000 0.620 221 A CB -1.133 17.657 19.000 -0.351 0.000 0.819 221 A HN 0.475 nan 8.150 nan 0.000 0.442 222 G N -0.798 107.362 108.800 -1.067 0.000 2.421 222 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 222 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 222 G C 1.864 176.132 174.900 -1.053 0.000 1.171 222 G CA 1.311 45.286 45.100 -1.874 0.000 0.775 222 G HN 0.466 nan 8.290 nan 0.000 0.543 223 S N -0.342 114.946 115.700 -0.687 0.000 2.348 223 S HA -0.138 4.332 4.470 0.000 0.000 0.221 223 S C 1.974 176.544 174.600 -0.051 0.000 1.033 223 S CA 1.358 59.491 58.200 -0.112 0.000 1.010 223 S CB -0.472 62.712 63.200 -0.026 0.000 0.891 223 S HN 0.495 nan 8.310 nan 0.000 0.442 224 Y N 2.454 122.643 120.300 -0.184 0.000 2.053 224 Y HA -0.221 4.329 4.550 0.000 0.000 0.277 224 Y C 2.259 178.186 175.900 0.047 0.000 1.159 224 Y CA 1.911 59.981 58.100 -0.050 0.000 1.125 224 Y CB -0.927 37.502 38.460 -0.052 0.000 0.969 224 Y HN 0.313 nan 8.280 nan 0.000 0.492 225 Q N -0.308 119.223 119.800 -0.447 0.000 2.439 225 Q HA -0.125 4.216 4.340 0.000 0.000 0.211 225 Q C 0.979 176.613 176.000 -0.610 0.000 0.978 225 Q CA 1.089 56.336 55.803 -0.927 0.000 0.897 225 Q CB -0.110 28.193 28.738 -0.726 0.000 0.956 225 Q HN 0.593 nan 8.270 nan 0.000 0.483 226 N N -0.766 117.810 118.700 -0.206 0.000 2.171 226 N HA 0.069 4.809 4.740 0.000 0.000 0.212 226 N C 0.348 175.861 175.510 0.005 0.000 1.184 226 N CA 0.674 53.740 53.050 0.027 0.000 0.888 226 N CB 1.517 40.101 38.487 0.161 0.000 1.038 226 N HN 0.253 nan 8.380 nan 0.000 0.517 227 G N 1.484 110.289 108.800 0.008 0.000 2.323 227 G HA2 -0.212 3.748 3.960 0.000 0.000 0.292 227 G HA3 -0.212 3.748 3.960 0.000 0.000 0.292 227 G C -0.053 174.843 174.900 -0.007 0.000 1.040 227 G CA 0.617 45.721 45.100 0.006 0.000 0.942 227 G HN 0.535 nan 8.290 nan 0.000 0.506 228 A N -0.836 122.010 122.820 0.044 0.000 2.365 228 A HA 0.757 5.077 4.320 0.000 0.000 0.318 228 A C -0.074 177.585 177.584 0.126 0.000 1.091 228 A CA -0.863 51.248 52.037 0.123 0.000 0.763 228 A CB 1.058 20.195 19.000 0.228 0.000 1.248 228 A HN 0.558 nan 8.150 nan 0.000 0.442 229 W N 1.456 122.826 121.300 0.116 0.000 2.150 229 W HA 0.461 5.121 4.660 0.000 0.000 0.341 229 W C 0.924 177.543 176.519 0.167 0.000 1.276 229 W CA 1.201 58.615 57.345 0.115 0.000 1.238 229 W CB 1.094 30.595 29.460 0.070 0.000 1.128 229 W HN 0.898 nan 8.180 nan 0.000 0.581 230 S N 0.921 116.884 115.700 0.438 0.000 2.607 230 S HA 0.935 5.405 4.470 0.000 0.000 0.273 230 S C -1.111 173.706 174.600 0.361 0.000 1.148 230 S CA -0.909 57.534 58.200 0.405 0.000 0.833 230 S CB 1.940 65.471 63.200 0.552 0.000 1.130 230 S HN 1.082 nan 8.310 nan 0.000 0.470 231 A N 0.203 123.245 122.820 0.369 0.000 2.517 231 A HA 0.916 5.236 4.320 0.000 0.000 0.297 231 A C -0.793 177.045 177.584 0.424 0.000 1.050 231 A CA -0.366 51.869 52.037 0.331 0.000 0.694 231 A CB 1.184 20.328 19.000 0.239 0.000 1.277 231 A HN 2.093 nan 8.150 nan 0.000 0.400 232 A N 0.997 124.097 122.820 0.465 0.000 2.353 232 A HA 0.821 5.141 4.320 0.000 0.000 0.299 232 A C -0.170 177.750 177.584 0.560 0.000 1.089 232 A CA 0.164 52.594 52.037 0.655 0.000 0.736 232 A CB 1.022 20.520 19.000 0.832 0.000 1.195 232 A HN 2.373 nan 8.150 nan 0.000 0.447 233 A N 2.208 125.238 122.820 0.349 0.000 2.258 233 A HA 0.739 5.059 4.320 0.000 0.000 0.316 233 A C 0.490 177.895 177.584 -0.299 0.000 1.279 233 A CA 0.153 52.255 52.037 0.107 0.000 0.876 233 A CB 0.387 19.444 19.000 0.095 0.000 1.170 233 A HN 1.590 nan 8.150 nan 0.000 0.520 234 G N 0.899 109.307 108.800 -0.654 0.000 2.461 234 G HA2 0.532 4.492 3.960 0.000 0.000 0.329 234 G HA3 0.532 4.492 3.960 0.000 0.000 0.329 234 G C -0.447 174.168 174.900 -0.475 0.000 1.170 234 G CA -0.703 43.632 45.100 -1.275 0.000 0.935 234 G HN 0.752 nan 8.290 nan 0.000 0.492 235 K N 0.159 120.330 120.400 -0.381 0.000 2.293 235 K HA 0.650 4.971 4.320 0.000 0.000 0.267 235 K C -0.017 176.487 176.600 -0.160 0.000 1.010 235 K CA -0.415 55.766 56.287 -0.177 0.000 0.875 235 K CB 1.023 33.456 32.500 -0.112 0.000 1.106 235 K HN 0.612 nan 8.250 nan 0.000 0.450 236 A N 3.016 125.776 122.820 -0.100 0.000 2.392 236 A HA 0.954 5.274 4.320 0.000 0.000 0.283 236 A C 0.043 177.602 177.584 -0.042 0.000 1.197 236 A CA -0.320 51.678 52.037 -0.066 0.000 0.895 236 A CB 0.807 19.784 19.000 -0.038 0.000 1.400 236 A HN 1.049 nan 8.150 nan 0.000 0.461 237 G N -1.902 106.879 108.800 -0.033 0.000 2.710 237 G HA2 0.283 4.243 3.960 0.000 0.000 0.668 237 G HA3 0.283 4.243 3.960 0.000 0.000 0.668 237 G C -0.270 174.614 174.900 -0.026 0.000 1.320 237 G CA -0.008 45.080 45.100 -0.021 0.000 0.860 237 G HN 1.851 nan 8.290 nan 0.000 0.538 238 M N 1.358 120.951 119.600 -0.012 0.000 2.455 238 M HA 0.459 4.939 4.480 0.000 0.000 0.331 238 M C 0.321 176.620 176.300 -0.002 0.000 1.481 238 M CA 0.100 55.393 55.300 -0.011 0.000 1.362 238 M CB -0.148 32.456 32.600 0.006 0.000 1.564 238 M HN 0.514 nan 8.290 nan 0.000 0.458 239 E N 4.121 124.308 120.200 -0.022 0.000 2.092 239 E HA 0.163 4.513 4.350 0.000 0.000 0.271 239 E C -0.548 176.067 176.600 0.025 0.000 0.919 239 E CA -0.172 56.233 56.400 0.009 0.000 0.760 239 E CB 0.534 30.230 29.700 -0.008 0.000 1.106 239 E HN 0.580 nan 8.360 nan 0.000 0.408 240 E N 4.136 124.398 120.200 0.104 0.000 2.297 240 E HA -0.291 4.060 4.350 0.000 0.000 0.228 240 E C -0.462 176.215 176.600 0.128 0.000 1.213 240 E CA 0.863 57.377 56.400 0.190 0.000 0.712 240 E CB -1.541 28.378 29.700 0.366 0.000 1.202 240 E HN 0.875 nan 8.360 nan 0.000 0.376 241 N N -2.857 115.888 118.700 0.075 0.000 2.878 241 N HA -0.222 4.518 4.740 0.000 0.000 0.247 241 N C -0.199 175.307 175.510 -0.007 0.000 1.021 241 N CA 1.321 54.405 53.050 0.057 0.000 0.873 241 N CB -1.705 36.847 38.487 0.109 0.000 1.128 241 N HN 0.521 nan 8.380 nan 0.000 0.571 242 C N 1.556 120.794 119.300 -0.102 0.000 2.346 242 C HA 0.624 5.084 4.460 0.000 0.000 0.326 242 C C 0.512 175.392 174.990 -0.184 0.000 1.224 242 C CA -1.021 57.835 59.018 -0.271 0.000 1.408 242 C CB 0.254 27.617 27.740 -0.627 0.000 2.089 242 C HN 0.306 nan 8.230 nan 0.000 0.456 243 M N 6.863 126.400 119.600 -0.105 0.000 2.217 243 M HA 0.470 4.950 4.480 0.000 0.000 0.352 243 M C -1.012 175.244 176.300 -0.073 0.000 1.376 243 M CA 0.190 55.457 55.300 -0.055 0.000 1.107 243 M CB 0.079 32.678 32.600 -0.001 0.000 1.723 243 M HN 0.622 nan 8.290 nan 0.000 0.461 244 L N 5.532 126.711 121.223 -0.073 0.000 2.325 244 L HA 0.484 4.824 4.340 0.000 0.000 0.278 244 L C -0.494 176.358 176.870 -0.031 0.000 1.023 244 L CA -1.335 53.460 54.840 -0.074 0.000 0.811 244 L CB 1.513 43.505 42.059 -0.113 0.000 1.249 244 L HN 0.642 nan 8.230 nan 0.000 0.431 245 L N 1.729 122.955 121.223 0.005 0.000 2.453 245 L HA 0.323 4.663 4.340 0.000 0.000 0.272 245 L C 0.696 177.605 176.870 0.065 0.000 1.182 245 L CA 0.729 55.588 54.840 0.032 0.000 0.858 245 L CB 1.010 43.099 42.059 0.050 0.000 1.120 245 L HN 0.675 nan 8.230 nan 0.000 0.474 246 G N 1.643 110.458 108.800 0.026 0.000 3.411 246 G HA2 0.122 4.082 3.960 0.000 0.000 0.186 246 G HA3 0.122 4.082 3.960 0.000 0.000 0.186 246 G C -0.122 174.924 174.900 0.243 0.000 1.766 246 G CA 0.012 45.156 45.100 0.074 0.000 0.971 246 G HN 0.920 nan 8.290 nan 0.000 0.590 247 H N -0.491 118.685 119.070 0.177 0.000 2.626 247 H HA -0.138 4.418 4.556 0.000 0.000 0.317 247 H C 0.093 175.644 175.328 0.372 0.000 1.140 247 H CA -0.158 56.033 56.048 0.237 0.000 1.134 247 H CB -1.249 28.662 29.762 0.247 0.000 1.486 247 H HN 0.221 nan 8.280 nan 0.000 0.417 248 S N 0.170 116.130 115.700 0.434 0.000 2.579 248 S HA 0.363 4.833 4.470 0.000 0.000 0.275 248 S C 0.634 175.446 174.600 0.353 0.000 1.345 248 S CA 0.074 58.539 58.200 0.442 0.000 1.031 248 S CB 1.317 64.672 63.200 0.259 0.000 0.892 248 S HN 0.603 nan 8.310 nan 0.000 0.529 249 C N 0.947 120.455 119.300 0.345 0.000 3.321 249 C HA 0.764 5.224 4.460 0.000 0.000 0.329 249 C C -1.210 173.914 174.990 0.224 0.000 1.394 249 C CA -1.103 58.055 59.018 0.232 0.000 1.291 249 C CB -0.164 27.677 27.740 0.168 0.000 1.606 249 C HN 0.756 nan 8.230 nan 0.000 0.463 250 I N 1.586 122.268 120.570 0.185 0.000 2.498 250 I HA 0.666 4.836 4.170 0.000 0.000 0.290 250 I C -0.765 175.476 176.117 0.207 0.000 1.032 250 I CA -0.611 60.819 61.300 0.215 0.000 1.073 250 I CB 2.020 40.139 38.000 0.198 0.000 1.251 250 I HN 0.601 nan 8.210 nan 0.000 0.426 251 V N 4.565 124.624 119.914 0.242 0.000 2.656 251 V HA 0.659 4.779 4.120 0.000 0.000 0.307 251 V C 0.327 176.509 176.094 0.147 0.000 1.051 251 V CA -0.670 61.724 62.300 0.157 0.000 0.893 251 V CB 1.830 33.709 31.823 0.092 0.000 0.999 251 V HN 0.852 nan 8.190 nan 0.000 0.426 252 A N 5.162 127.938 122.820 -0.073 0.000 2.313 252 A HA 0.615 4.935 4.320 0.000 0.000 0.261 252 A C -1.726 175.552 177.584 -0.511 0.000 1.090 252 A CA -1.281 50.406 52.037 -0.584 0.000 0.807 252 A CB 0.062 18.739 19.000 -0.538 0.000 1.055 252 A HN 0.704 nan 8.150 nan 0.000 0.492 253 P HA -0.082 nan 4.420 nan 0.000 0.228 253 P C 1.124 178.342 177.300 -0.135 0.000 1.151 253 P CA 1.827 64.694 63.100 -0.389 0.000 0.770 253 P CB 0.014 31.438 31.700 -0.461 0.000 0.786 254 T N -6.083 108.373 114.554 -0.164 0.000 3.081 254 T HA 0.326 4.677 4.350 0.000 0.000 0.250 254 T C 1.601 176.277 174.700 -0.042 0.000 1.100 254 T CA 0.481 62.568 62.100 -0.022 0.000 1.038 254 T CB -0.547 68.254 68.868 -0.111 0.000 0.962 254 T HN 0.196 nan 8.240 nan 0.000 0.516 255 G N 1.310 110.068 108.800 -0.071 0.000 2.175 255 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 255 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 255 G C -0.236 174.591 174.900 -0.123 0.000 0.982 255 G CA -0.144 44.900 45.100 -0.093 0.000 0.641 255 G HN 0.628 nan 8.290 nan 0.000 0.527 256 E N 0.308 120.435 120.200 -0.122 0.000 2.290 256 E HA 0.416 4.767 4.350 0.000 0.000 0.277 256 E C 0.627 177.196 176.600 -0.051 0.000 1.035 256 E CA -0.386 55.957 56.400 -0.095 0.000 0.873 256 E CB 0.928 30.574 29.700 -0.089 0.000 1.029 256 E HN 0.418 nan 8.360 nan 0.000 0.419 257 I N 4.200 124.746 120.570 -0.041 0.000 2.505 257 I HA -0.082 4.088 4.170 0.000 0.000 0.287 257 I C 1.362 177.496 176.117 0.027 0.000 1.104 257 I CA -0.034 61.263 61.300 -0.005 0.000 1.387 257 I CB 0.552 38.534 38.000 -0.031 0.000 1.404 257 I HN 0.486 nan 8.210 nan 0.000 0.528 258 V N 3.332 123.294 119.914 0.079 0.000 3.471 258 V HA 0.496 4.616 4.120 0.000 0.000 0.258 258 V C 0.709 176.859 176.094 0.094 0.000 1.192 258 V CA 0.413 62.773 62.300 0.101 0.000 1.116 258 V CB -0.149 31.782 31.823 0.180 0.000 0.792 258 V HN 0.709 nan 8.190 nan 0.000 0.459 259 A N 0.435 123.312 122.820 0.095 0.000 2.547 259 A HA 0.844 5.164 4.320 0.000 0.000 0.297 259 A C -1.647 175.990 177.584 0.088 0.000 1.056 259 A CA -0.459 51.631 52.037 0.088 0.000 0.688 259 A CB 2.231 21.292 19.000 0.101 0.000 1.282 259 A HN 0.649 nan 8.150 nan 0.000 0.400 260 L N 1.654 122.925 121.223 0.079 0.000 2.493 260 L HA 0.713 5.054 4.340 0.000 0.000 0.265 260 L C 0.267 177.206 176.870 0.116 0.000 0.954 260 L CA 0.205 55.098 54.840 0.087 0.000 0.844 260 L CB 2.309 44.375 42.059 0.012 0.000 1.302 260 L HN 1.010 nan 8.230 nan 0.000 0.405 261 T N -0.344 114.308 114.554 0.164 0.000 2.868 261 T HA 0.444 4.794 4.350 0.000 0.000 0.292 261 T C 0.792 175.611 174.700 0.198 0.000 1.028 261 T CA 0.247 62.443 62.100 0.159 0.000 1.059 261 T CB 1.075 70.037 68.868 0.157 0.000 0.991 261 T HN 0.824 nan 8.240 nan 0.000 0.531 262 T N -2.756 111.886 114.554 0.147 0.000 3.004 262 T HA 0.256 4.607 4.350 0.000 0.000 0.266 262 T C 0.971 175.728 174.700 0.096 0.000 0.986 262 T CA 0.234 62.422 62.100 0.146 0.000 0.902 262 T CB -0.228 68.708 68.868 0.113 0.000 1.118 262 T HN 0.956 nan 8.240 nan 0.000 0.522 263 T N 0.083 114.684 114.554 0.078 0.000 2.910 263 T HA 0.684 5.035 4.350 0.000 0.000 0.279 263 T C 0.354 175.078 174.700 0.040 0.000 0.989 263 T CA -1.029 61.101 62.100 0.050 0.000 0.968 263 T CB 1.113 70.007 68.868 0.043 0.000 1.135 263 T HN 0.148 nan 8.240 nan 0.000 0.562 264 L N 0.410 121.647 121.223 0.023 0.000 3.202 264 L HA 0.455 4.795 4.340 0.000 0.000 0.278 264 L C 0.215 177.090 176.870 0.008 0.000 1.268 264 L CA -0.344 54.502 54.840 0.010 0.000 1.034 264 L CB -0.124 41.934 42.059 -0.002 0.000 1.407 264 L HN 0.716 nan 8.230 nan 0.000 0.581 265 E N -0.998 119.212 120.200 0.016 0.000 2.412 265 E HA 0.291 4.641 4.350 0.000 0.000 0.255 265 E C -0.977 175.633 176.600 0.016 0.000 0.933 265 E CA -1.110 55.297 56.400 0.013 0.000 0.823 265 E CB 1.095 30.804 29.700 0.015 0.000 1.352 265 E HN -0.064 nan 8.360 nan 0.000 0.406 266 D N 1.889 122.296 120.400 0.012 0.000 2.472 266 D HA 0.035 4.675 4.640 0.000 0.000 0.248 266 D C -0.630 175.689 176.300 0.032 0.000 1.174 266 D CA 1.048 55.057 54.000 0.016 0.000 0.883 266 D CB 0.409 41.211 40.800 0.003 0.000 1.149 266 D HN 0.263 nan 8.370 nan 0.000 0.488 267 E N 1.237 121.467 120.200 0.049 0.000 2.304 267 E HA 0.368 4.718 4.350 0.000 0.000 0.277 267 E C -1.605 175.037 176.600 0.071 0.000 0.898 267 E CA -0.732 55.702 56.400 0.057 0.000 0.764 267 E CB 1.775 31.512 29.700 0.061 0.000 1.216 267 E HN 0.060 nan 8.360 nan 0.000 0.419 268 V N 5.579 125.532 119.914 0.064 0.000 2.435 268 V HA 0.525 4.645 4.120 0.000 0.000 0.290 268 V C 0.145 176.274 176.094 0.059 0.000 1.030 268 V CA -0.534 61.804 62.300 0.063 0.000 0.881 268 V CB 1.125 32.980 31.823 0.052 0.000 0.983 268 V HN 0.536 nan 8.190 nan 0.000 0.445 269 I N 2.106 122.713 120.570 0.062 0.000 2.785 269 I HA 0.989 5.160 4.170 0.000 0.000 0.302 269 I C -0.246 175.904 176.117 0.055 0.000 1.069 269 I CA -0.468 60.870 61.300 0.064 0.000 1.045 269 I CB 2.693 40.743 38.000 0.085 0.000 1.236 269 I HN 0.660 nan 8.210 nan 0.000 0.429 270 T N 1.180 115.764 114.554 0.050 0.000 2.864 270 T HA 0.922 5.272 4.350 0.000 0.000 0.299 270 T C -0.844 173.883 174.700 0.044 0.000 1.166 270 T CA -0.650 61.474 62.100 0.039 0.000 1.007 270 T CB 1.924 70.806 68.868 0.022 0.000 1.219 270 T HN 1.432 nan 8.240 nan 0.000 0.506 271 A N 0.615 123.452 122.820 0.027 0.000 2.566 271 A HA 0.875 5.195 4.320 0.000 0.000 0.297 271 A C -0.232 177.327 177.584 -0.042 0.000 1.059 271 A CA -0.594 51.461 52.037 0.030 0.000 0.691 271 A CB 1.065 20.120 19.000 0.091 0.000 1.282 271 A HN 1.742 nan 8.150 nan 0.000 0.401 272 A N 0.871 123.669 122.820 -0.037 0.000 2.440 272 A HA 0.576 4.896 4.320 0.000 0.000 0.251 272 A C -0.238 177.179 177.584 -0.280 0.000 1.089 272 A CA -0.055 51.920 52.037 -0.102 0.000 0.779 272 A CB 0.089 19.069 19.000 -0.034 0.000 1.022 272 A HN 1.463 nan 8.150 nan 0.000 0.492 273 V N 3.436 123.079 119.914 -0.452 0.000 2.444 273 V HA 0.312 4.432 4.120 0.000 0.000 0.294 273 V C -0.781 174.970 176.094 -0.571 0.000 1.022 273 V CA -0.572 61.131 62.300 -0.995 0.000 0.850 273 V CB 1.803 32.964 31.823 -1.102 0.000 0.992 273 V HN 0.948 nan 8.190 nan 0.000 0.426 274 D N 4.275 124.475 120.400 -0.333 0.000 2.441 274 D HA 0.353 4.993 4.640 0.000 0.000 0.231 274 D C 0.958 177.391 176.300 0.223 0.000 1.073 274 D CA -0.342 53.680 54.000 0.036 0.000 0.850 274 D CB 1.607 42.524 40.800 0.194 0.000 1.062 274 D HN 0.395 nan 8.370 nan 0.000 0.524 275 L N 2.303 123.570 121.223 0.073 0.000 2.187 275 L HA -0.126 4.214 4.340 0.000 0.000 0.213 275 L C 1.393 178.394 176.870 0.218 0.000 1.100 275 L CA 0.837 55.778 54.840 0.167 0.000 0.765 275 L CB -0.060 42.025 42.059 0.044 0.000 0.904 275 L HN 0.361 nan 8.230 nan 0.000 0.437 276 D N -0.172 120.324 120.400 0.160 0.000 2.348 276 D HA -0.131 4.509 4.640 0.000 0.000 0.216 276 D C 2.168 178.553 176.300 0.141 0.000 0.970 276 D CA 0.536 54.609 54.000 0.123 0.000 0.889 276 D CB 0.046 40.896 40.800 0.084 0.000 0.912 276 D HN 0.142 nan 8.370 nan 0.000 0.524 277 R N 0.336 120.971 120.500 0.226 0.000 2.152 277 R HA -0.073 4.268 4.340 0.000 0.000 0.232 277 R C 1.998 178.327 176.300 0.048 0.000 1.117 277 R CA 0.738 56.929 56.100 0.150 0.000 0.981 277 R CB -0.529 29.903 30.300 0.220 0.000 0.870 277 R HN 0.118 nan 8.270 nan 0.000 0.451 278 C N -0.119 119.235 119.300 0.090 0.000 2.410 278 C HA -0.064 4.396 4.460 0.000 0.000 0.281 278 C C 2.271 177.271 174.990 0.016 0.000 1.318 278 C CA 0.750 59.782 59.018 0.023 0.000 1.776 278 C CB -0.941 26.842 27.740 0.072 0.000 1.942 278 C HN 0.511 nan 8.230 nan 0.000 0.508 279 R N 1.004 121.530 120.500 0.044 0.000 2.120 279 R HA -0.129 4.211 4.340 0.000 0.000 0.234 279 R C 1.976 178.348 176.300 0.121 0.000 1.123 279 R CA 1.165 57.301 56.100 0.059 0.000 0.975 279 R CB -0.374 29.968 30.300 0.070 0.000 0.866 279 R HN 0.677 nan 8.270 nan 0.000 0.446 280 E N 0.165 120.406 120.200 0.068 0.000 2.273 280 E HA -0.182 4.168 4.350 0.000 0.000 0.198 280 E C 1.432 178.062 176.600 0.049 0.000 1.002 280 E CA 0.781 57.194 56.400 0.022 0.000 0.828 280 E CB 0.130 29.801 29.700 -0.048 0.000 0.747 280 E HN 0.221 nan 8.360 nan 0.000 0.491 281 L N -0.526 120.727 121.223 0.050 0.000 2.435 281 L HA 0.093 4.434 4.340 0.000 0.000 0.195 281 L C 1.993 178.895 176.870 0.053 0.000 1.072 281 L CA 0.586 55.447 54.840 0.034 0.000 0.833 281 L CB -0.815 41.288 42.059 0.074 0.000 1.081 281 L HN -0.027 nan 8.230 nan 0.000 0.485 282 R N 0.797 121.290 120.500 -0.011 0.000 2.328 282 R HA -0.060 4.281 4.340 0.000 0.000 0.207 282 R C 1.152 177.383 176.300 -0.115 0.000 1.056 282 R CA 0.518 56.536 56.100 -0.137 0.000 1.016 282 R CB -0.091 30.077 30.300 -0.219 0.000 0.872 282 R HN 0.499 nan 8.270 nan 0.000 0.471 283 E N -1.530 118.638 120.200 -0.054 0.000 2.526 283 E HA 0.077 4.428 4.350 0.000 0.000 0.208 283 E C 0.023 176.337 176.600 -0.477 0.000 0.997 283 E CA 0.017 56.288 56.400 -0.214 0.000 0.961 283 E CB 0.487 30.069 29.700 -0.197 0.000 1.030 283 E HN 0.377 nan 8.360 nan 0.000 0.483 284 H N -0.885 118.180 119.070 -0.009 0.000 5.260 284 H HA 0.228 4.784 4.556 0.000 0.000 0.088 284 H C 1.310 176.682 175.328 0.073 0.000 1.309 284 H CA -0.386 55.672 56.048 0.018 0.000 0.380 284 H CB -0.052 29.691 29.762 -0.031 0.000 1.656 284 H HN -0.120 nan 8.280 nan 0.000 0.116 285 I N 0.305 120.903 120.570 0.047 0.000 2.335 285 I HA -0.200 3.970 4.170 0.000 0.000 0.251 285 I C 0.019 176.039 176.117 -0.162 0.000 1.129 285 I CA 1.655 62.820 61.300 -0.225 0.000 1.402 285 I CB 0.138 37.788 38.000 -0.582 0.000 1.069 285 I HN 0.215 nan 8.210 nan 0.000 0.424 286 F N 0.354 120.379 119.950 0.124 0.000 2.928 286 F HA 0.248 4.775 4.527 0.000 0.000 0.337 286 F C 0.410 176.275 175.800 0.108 0.000 1.259 286 F CA -0.838 57.255 58.000 0.155 0.000 1.267 286 F CB -0.031 38.981 39.000 0.018 0.000 0.986 286 F HN -0.025 nan 8.300 nan 0.000 0.507 287 N N 1.914 120.801 118.700 0.311 0.000 2.466 287 N HA 0.037 4.777 4.740 0.000 0.000 0.263 287 N C 1.139 176.755 175.510 0.177 0.000 1.178 287 N CA 0.263 53.340 53.050 0.045 0.000 0.983 287 N CB -0.124 38.272 38.487 -0.151 0.000 1.331 287 N HN 0.377 nan 8.380 nan 0.000 0.500 288 F N 2.334 122.321 119.950 0.061 0.000 2.045 288 F HA -0.400 4.127 4.527 0.000 0.000 0.297 288 F C 2.284 178.093 175.800 0.015 0.000 1.114 288 F CA 1.434 59.469 58.000 0.060 0.000 1.207 288 F CB -0.078 38.947 39.000 0.041 0.000 0.964 288 F HN 0.517 nan 8.300 nan 0.000 0.486 289 K N -0.046 120.465 120.400 0.185 0.000 2.113 289 K HA -0.230 4.090 4.320 0.000 0.000 0.208 289 K C 1.652 178.246 176.600 -0.010 0.000 1.047 289 K CA 1.506 57.833 56.287 0.067 0.000 0.928 289 K CB -0.441 32.074 32.500 0.025 0.000 0.716 289 K HN 0.293 nan 8.250 nan 0.000 0.446 290 Q N 0.170 119.897 119.800 -0.120 0.000 2.269 290 Q HA -0.035 4.305 4.340 0.000 0.000 0.201 290 Q C 1.353 177.226 176.000 -0.211 0.000 0.946 290 Q CA 1.460 57.112 55.803 -0.251 0.000 0.877 290 Q CB 0.112 28.563 28.738 -0.479 0.000 0.963 290 Q HN 0.749 nan 8.270 nan 0.000 0.472 291 H N -1.110 118.031 119.070 0.117 0.000 2.695 291 H HA 0.242 4.798 4.556 0.000 0.000 0.267 291 H C 0.200 175.604 175.328 0.127 0.000 0.973 291 H CA -0.453 55.668 56.048 0.121 0.000 1.223 291 H CB 0.739 30.593 29.762 0.154 0.000 1.442 291 H HN -0.091 nan 8.280 nan 0.000 0.478 292 R N 2.060 122.705 120.500 0.243 0.000 2.590 292 R HA 0.068 4.408 4.340 0.000 0.000 0.274 292 R C -0.316 176.035 176.300 0.085 0.000 1.061 292 R CA 0.202 56.431 56.100 0.214 0.000 1.081 292 R CB 0.473 30.878 30.300 0.174 0.000 0.984 292 R HN 0.241 nan 8.270 nan 0.000 0.448 293 Q N 2.948 122.730 119.800 -0.031 0.000 2.965 293 Q HA 0.179 4.519 4.340 0.000 0.000 0.288 293 Q C -2.086 173.429 176.000 -0.809 0.000 0.974 293 Q CA -1.778 53.891 55.803 -0.223 0.000 0.849 293 Q CB 1.501 30.251 28.738 0.021 0.000 1.280 293 Q HN 0.421 nan 8.270 nan 0.000 0.441 294 P HA -0.229 nan 4.420 nan 0.000 0.220 294 P C 1.386 178.356 177.300 -0.551 0.000 1.144 294 P CA 1.242 63.889 63.100 -0.756 0.000 0.800 294 P CB 0.318 31.884 31.700 -0.222 0.000 0.772 295 Q N -1.321 118.185 119.800 -0.490 0.000 2.439 295 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 295 Q C 0.770 176.461 176.000 -0.515 0.000 0.978 295 Q CA 1.536 57.070 55.803 -0.449 0.000 0.897 295 Q CB -0.974 27.471 28.738 -0.489 0.000 0.956 295 Q HN 0.467 nan 8.270 nan 0.000 0.483 296 H N -1.093 117.782 119.070 -0.326 0.000 2.755 296 H HA 0.131 4.687 4.556 0.000 0.000 0.273 296 H C 0.141 175.500 175.328 0.052 0.000 1.055 296 H CA -0.064 55.898 56.048 -0.143 0.000 1.191 296 H CB 0.501 30.202 29.762 -0.101 0.000 1.536 296 H HN 0.249 nan 8.280 nan 0.000 0.529 297 Y N -0.314 120.018 120.300 0.053 0.000 2.458 297 Y HA 0.277 4.827 4.550 0.000 0.000 0.256 297 Y C 2.306 178.211 175.900 0.010 0.000 1.159 297 Y CA -0.409 57.704 58.100 0.022 0.000 1.261 297 Y CB -0.380 38.073 38.460 -0.011 0.000 1.119 297 Y HN 0.126 nan 8.280 nan 0.000 0.524 298 G N 1.011 109.884 108.800 0.121 0.000 2.505 298 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 298 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 298 G C 1.728 176.672 174.900 0.073 0.000 1.145 298 G CA 1.288 46.431 45.100 0.071 0.000 0.761 298 G HN 0.395 nan 8.290 nan 0.000 0.571 299 L N 0.879 122.150 121.223 0.080 0.000 2.127 299 L HA 0.003 4.343 4.340 0.000 0.000 0.211 299 L C 2.648 179.556 176.870 0.063 0.000 1.089 299 L CA 1.256 56.135 54.840 0.065 0.000 0.757 299 L CB -0.359 41.739 42.059 0.064 0.000 0.899 299 L HN 0.330 nan 8.230 nan 0.000 0.434 300 I N -0.543 120.070 120.570 0.072 0.000 2.335 300 I HA -0.273 3.897 4.170 0.000 0.000 0.251 300 I C 2.119 178.272 176.117 0.060 0.000 1.129 300 I CA 1.266 62.602 61.300 0.059 0.000 1.402 300 I CB -0.468 37.555 38.000 0.039 0.000 1.069 300 I HN 0.378 nan 8.210 nan 0.000 0.424 301 A N -0.306 122.551 122.820 0.061 0.000 2.348 301 A HA 0.131 4.451 4.320 0.000 0.000 0.224 301 A C 0.644 178.256 177.584 0.046 0.000 1.227 301 A CA -0.228 51.843 52.037 0.055 0.000 0.885 301 A CB -0.239 18.794 19.000 0.054 0.000 0.933 301 A HN 0.280 nan 8.150 nan 0.000 0.506 302 E N 0.480 120.706 120.200 0.045 0.000 2.360 302 E HA 0.314 4.665 4.350 0.000 0.000 0.269 302 E C -0.372 176.249 176.600 0.035 0.000 1.022 302 E CA -0.215 56.207 56.400 0.037 0.000 0.887 302 E CB 0.789 30.511 29.700 0.036 0.000 0.990 302 E HN 0.427 nan 8.360 nan 0.000 0.426 303 L N 0.000 121.240 121.223 0.029 0.000 2.949 303 L HA 0.000 4.340 4.340 0.000 0.000 0.249 303 L CA 0.000 54.855 54.840 0.025 0.000 0.813 303 L CB 0.000 42.071 42.059 0.020 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502