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 3m1a_1_A DATA FIRST_RESID 4 DATA SEQUENCE SAKVWLVTGA SSGFGRAIAE AAVAAGDTVI GTARRTEALD DLVAAYPDRA DATA SEQUENCE EAISLDVTDG ERIDVVAADV LARYGRVDVL VNNAGRTQVG AFEETTEREL DATA SEQUENCE RDLFELHVFG PARLTRALLP QXRERGSGSV VNISSFGGQL SFAGFSAYSA DATA SEQUENCE TKAALEQLSE GLADEVAPFG IKVLIVEPGA FRTNLFGKGA AYFSEENPAY DATA SEQUENCE AEKVGPTRQL VQGXXXXXPG DPAKAAAAIR LALDTEKTPL RLALGGDAVD DATA SEQUENCE FLTGHLDSVR AELTEWEKVS RGTDF 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.630 174.600 0.050 0.000 1.055 4 S CA 0.000 58.222 58.200 0.037 0.000 1.107 4 S CB 0.000 63.220 63.200 0.033 0.000 0.593 5 A N 5.144 127.996 122.820 0.053 0.000 2.462 5 A HA 0.634 4.955 4.320 0.001 0.000 0.243 5 A C 0.144 177.782 177.584 0.090 0.000 1.076 5 A CA 0.008 52.086 52.037 0.069 0.000 0.773 5 A CB 0.335 19.372 19.000 0.062 0.000 1.010 5 A HN 0.669 nan 8.150 nan 0.000 0.493 6 K N 1.376 121.858 120.400 0.137 0.000 2.203 6 K HA 0.506 4.826 4.320 0.001 0.000 0.251 6 K C -1.099 175.632 176.600 0.218 0.000 0.944 6 K CA -0.708 55.677 56.287 0.163 0.000 0.829 6 K CB 2.046 34.672 32.500 0.211 0.000 1.125 6 K HN 0.357 nan 8.250 nan 0.000 0.430 7 V N 2.651 122.637 119.914 0.119 0.000 2.364 7 V HA 0.207 4.327 4.120 0.001 0.000 0.272 7 V C -0.817 175.305 176.094 0.047 0.000 1.036 7 V CA -0.732 61.616 62.300 0.081 0.000 0.880 7 V CB 0.143 31.964 31.823 -0.004 0.000 0.991 7 V HN 0.552 nan 8.190 nan 0.000 0.460 8 W N 5.338 126.552 121.300 -0.142 0.000 2.433 8 W HA 0.645 5.305 4.660 0.000 0.000 0.315 8 W C -0.382 176.032 176.519 -0.175 0.000 1.087 8 W CA -0.776 56.484 57.345 -0.141 0.000 1.205 8 W CB 1.424 30.804 29.460 -0.134 0.000 1.288 8 W HN 0.353 nan 8.180 nan 0.000 0.504 9 L N 5.113 126.340 121.223 0.007 0.000 2.298 9 L HA 0.671 5.011 4.340 0.001 0.000 0.284 9 L C -1.134 175.738 176.870 0.004 0.000 1.013 9 L CA -0.822 53.997 54.840 -0.035 0.000 0.824 9 L CB 1.067 43.078 42.059 -0.080 0.000 1.221 9 L HN 0.149 nan 8.230 nan 0.000 0.418 10 V N 3.876 123.797 119.914 0.011 0.000 2.350 10 V HA 0.450 4.570 4.120 0.001 0.000 0.285 10 V C 0.417 176.501 176.094 -0.017 0.000 1.014 10 V CA -0.442 61.862 62.300 0.007 0.000 0.831 10 V CB 1.502 33.328 31.823 0.005 0.000 1.000 10 V HN 0.865 nan 8.190 nan 0.000 0.433 11 T N 0.969 115.513 114.554 -0.016 0.000 2.913 11 T HA 0.490 4.840 4.350 0.001 0.000 0.297 11 T C 1.087 175.785 174.700 -0.003 0.000 1.029 11 T CA 0.420 62.514 62.100 -0.009 0.000 1.104 11 T CB 1.250 70.115 68.868 -0.004 0.000 0.964 11 T HN 1.962 nan 8.240 nan 0.000 0.532 12 G N 1.231 110.034 108.800 0.005 0.000 2.323 12 G HA2 -0.041 3.919 3.960 0.001 0.000 0.292 12 G HA3 -0.041 3.919 3.960 0.001 0.000 0.292 12 G C 0.736 175.639 174.900 0.006 0.000 1.040 12 G CA 0.038 45.148 45.100 0.017 0.000 0.942 12 G HN 1.546 nan 8.290 nan 0.000 0.506 13 A N -0.248 122.563 122.820 -0.015 0.000 2.251 13 A HA 0.445 4.766 4.320 0.001 0.000 0.209 13 A C 2.387 179.940 177.584 -0.052 0.000 1.187 13 A CA 1.694 53.702 52.037 -0.047 0.000 0.823 13 A CB -0.229 18.733 19.000 -0.063 0.000 0.846 13 A HN 1.630 nan 8.150 nan 0.000 0.486 14 S N -0.352 115.340 115.700 -0.013 0.000 2.470 14 S HA 0.113 4.583 4.470 0.001 0.000 0.225 14 S C 0.894 175.509 174.600 0.026 0.000 1.006 14 S CA 0.620 58.819 58.200 -0.002 0.000 0.934 14 S CB -0.419 62.793 63.200 0.020 0.000 0.778 14 S HN 0.983 nan 8.310 nan 0.000 0.517 15 S N -0.962 114.770 115.700 0.052 0.000 2.651 15 S HA 0.732 5.202 4.470 0.001 0.000 0.279 15 S C 0.661 175.357 174.600 0.161 0.000 1.148 15 S CA -0.274 57.997 58.200 0.119 0.000 0.837 15 S CB 0.874 64.147 63.200 0.121 0.000 1.138 15 S HN 1.384 nan 8.310 nan 0.000 0.478 16 G N 1.579 110.527 108.800 0.246 0.000 2.602 16 G HA2 -0.354 3.606 3.960 0.001 0.000 0.317 16 G HA3 -0.354 3.606 3.960 0.001 0.000 0.317 16 G C 0.536 175.653 174.900 0.362 0.000 1.327 16 G CA 0.838 46.121 45.100 0.305 0.000 0.971 16 G HN 1.283 nan 8.290 nan 0.000 0.540 17 F N 2.756 122.828 119.950 0.203 0.000 2.091 17 F HA -0.083 4.444 4.527 0.001 0.000 0.299 17 F C 2.837 178.698 175.800 0.102 0.000 1.103 17 F CA 2.680 60.801 58.000 0.202 0.000 1.228 17 F CB -1.033 38.129 39.000 0.271 0.000 0.984 17 F HN 0.563 nan 8.300 nan 0.000 0.477 18 G N -0.661 108.178 108.800 0.065 0.000 2.442 18 G HA2 -0.343 3.617 3.960 0.001 0.000 0.219 18 G HA3 -0.343 3.617 3.960 0.001 0.000 0.219 18 G C 1.779 176.596 174.900 -0.138 0.000 1.141 18 G CA 0.953 45.997 45.100 -0.094 0.000 0.763 18 G HN 0.300 nan 8.290 nan 0.000 0.554 19 R N 1.129 121.556 120.500 -0.121 0.000 2.092 19 R HA 0.178 4.519 4.340 0.001 0.000 0.231 19 R C 2.688 178.676 176.300 -0.519 0.000 1.119 19 R CA 1.645 57.545 56.100 -0.333 0.000 0.970 19 R CB -0.818 29.265 30.300 -0.362 0.000 0.864 19 R HN 0.232 nan 8.270 nan 0.000 0.440 20 A N 0.219 122.893 122.820 -0.243 0.000 1.930 20 A HA -0.046 4.275 4.320 0.001 0.000 0.217 20 A C 2.227 179.715 177.584 -0.160 0.000 1.175 20 A CA 1.435 53.429 52.037 -0.071 0.000 0.627 20 A CB -0.486 18.679 19.000 0.275 0.000 0.815 20 A HN 0.352 nan 8.150 nan 0.000 0.443 21 I N -0.326 120.107 120.570 -0.229 0.000 2.252 21 I HA -0.240 3.931 4.170 0.001 0.000 0.245 21 I C 2.953 178.852 176.117 -0.364 0.000 1.102 21 I CA 0.964 62.085 61.300 -0.298 0.000 1.385 21 I CB -0.292 37.517 38.000 -0.319 0.000 1.064 21 I HN 0.344 nan 8.210 nan 0.000 0.414 22 A N 0.477 123.105 122.820 -0.320 0.000 1.877 22 A HA -0.271 4.049 4.320 0.001 0.000 0.216 22 A C 2.216 179.553 177.584 -0.412 0.000 1.186 22 A CA 2.071 53.905 52.037 -0.338 0.000 0.620 22 A CB -0.611 18.230 19.000 -0.266 0.000 0.822 22 A HN 0.411 nan 8.150 nan 0.000 0.443 23 E N 0.249 120.211 120.200 -0.396 0.000 2.058 23 E HA -0.136 4.214 4.350 0.001 0.000 0.194 23 E C 2.037 178.433 176.600 -0.340 0.000 0.997 23 E CA 1.839 58.026 56.400 -0.355 0.000 0.801 23 E CB -0.477 29.075 29.700 -0.247 0.000 0.746 23 E HN 0.483 nan 8.360 nan 0.000 0.450 24 A N 0.793 123.430 122.820 -0.305 0.000 1.883 24 A HA -0.111 4.210 4.320 0.001 0.000 0.217 24 A C 2.468 179.801 177.584 -0.418 0.000 1.186 24 A CA 2.351 54.215 52.037 -0.290 0.000 0.624 24 A CB -1.197 17.646 19.000 -0.263 0.000 0.822 24 A HN 0.422 nan 8.150 nan 0.000 0.444 25 A N -0.070 122.370 122.820 -0.633 0.000 1.865 25 A HA -0.067 4.253 4.320 0.001 0.000 0.217 25 A C 2.369 179.639 177.584 -0.524 0.000 1.191 25 A CA 2.716 54.273 52.037 -0.801 0.000 0.623 25 A CB -1.378 16.913 19.000 -1.182 0.000 0.826 25 A HN 1.173 nan 8.150 nan 0.000 0.444 26 V N -2.427 117.167 119.914 -0.533 0.000 2.427 26 V HA 0.010 4.131 4.120 0.001 0.000 0.248 26 V C 2.559 178.375 176.094 -0.463 0.000 1.051 26 V CA 1.691 63.661 62.300 -0.550 0.000 1.048 26 V CB -1.549 29.740 31.823 -0.890 0.000 0.666 26 V HN 0.536 nan 8.190 nan 0.000 0.456 27 A N 0.873 123.439 122.820 -0.422 0.000 1.972 27 A HA 0.124 4.445 4.320 0.001 0.000 0.219 27 A C 2.286 179.806 177.584 -0.106 0.000 1.169 27 A CA 2.034 53.972 52.037 -0.164 0.000 0.635 27 A CB -0.871 18.073 19.000 -0.093 0.000 0.810 27 A HN 1.043 nan 8.150 nan 0.000 0.446 28 A N -2.066 120.659 122.820 -0.158 0.000 2.251 28 A HA 0.430 4.751 4.320 0.001 0.000 0.209 28 A C 1.691 179.230 177.584 -0.074 0.000 1.187 28 A CA 1.129 53.104 52.037 -0.103 0.000 0.823 28 A CB -0.835 18.093 19.000 -0.120 0.000 0.846 28 A HN 1.853 nan 8.150 nan 0.000 0.486 29 G N -0.679 108.070 108.800 -0.085 0.000 2.175 29 G HA2 -0.187 3.774 3.960 0.001 0.000 0.244 29 G HA3 -0.187 3.774 3.960 0.001 0.000 0.244 29 G C -0.207 174.672 174.900 -0.035 0.000 0.982 29 G CA 0.140 45.217 45.100 -0.038 0.000 0.641 29 G HN 0.476 nan 8.290 nan 0.000 0.527 30 D N 0.750 121.100 120.400 -0.085 0.000 2.383 30 D HA 0.495 5.136 4.640 0.001 0.000 0.248 30 D C 0.607 176.879 176.300 -0.046 0.000 1.170 30 D CA 0.453 54.432 54.000 -0.036 0.000 0.977 30 D CB 0.773 41.534 40.800 -0.065 0.000 1.120 30 D HN 0.065 nan 8.370 nan 0.000 0.481 31 T N 0.425 114.999 114.554 0.034 0.000 2.845 31 T HA 0.409 4.759 4.350 0.001 0.000 0.288 31 T C -0.060 174.630 174.700 -0.016 0.000 0.980 31 T CA -0.519 61.599 62.100 0.030 0.000 1.071 31 T CB 1.024 69.956 68.868 0.105 0.000 0.941 31 T HN -0.014 nan 8.240 nan 0.000 0.487 32 V N 4.331 124.204 119.914 -0.069 0.000 2.531 32 V HA 0.465 4.586 4.120 0.001 0.000 0.301 32 V C -0.546 175.477 176.094 -0.117 0.000 1.034 32 V CA -0.855 61.392 62.300 -0.088 0.000 0.865 32 V CB 1.672 33.407 31.823 -0.147 0.000 0.995 32 V HN 0.740 nan 8.190 nan 0.000 0.424 33 I N 4.156 124.633 120.570 -0.156 0.000 2.328 33 I HA 0.612 4.782 4.170 0.001 0.000 0.287 33 I C 0.854 176.926 176.117 -0.074 0.000 1.012 33 I CA 0.354 61.568 61.300 -0.144 0.000 1.195 33 I CB 1.484 39.341 38.000 -0.238 0.000 1.350 33 I HN 0.689 nan 8.210 nan 0.000 0.464 34 G N 3.584 112.354 108.800 -0.050 0.000 2.371 34 G HA2 0.646 4.606 3.960 0.001 0.000 0.326 34 G HA3 0.646 4.606 3.960 0.001 0.000 0.326 34 G C -0.366 174.520 174.900 -0.023 0.000 1.127 34 G CA -0.405 44.670 45.100 -0.041 0.000 0.885 34 G HN 0.512 nan 8.290 nan 0.000 0.477 35 T N -1.588 112.955 114.554 -0.018 0.000 2.918 35 T HA 0.843 5.194 4.350 0.001 0.000 0.286 35 T C -0.158 174.542 174.700 -0.001 0.000 1.026 35 T CA -0.267 61.829 62.100 -0.006 0.000 1.031 35 T CB 2.092 70.957 68.868 -0.005 0.000 1.046 35 T HN 1.595 nan 8.240 nan 0.000 0.479 36 A N 1.611 124.434 122.820 0.005 0.000 2.610 36 A HA 0.653 4.973 4.320 0.001 0.000 0.291 36 A C 0.920 178.511 177.584 0.011 0.000 1.086 36 A CA -0.986 51.057 52.037 0.010 0.000 0.677 36 A CB 1.134 20.142 19.000 0.013 0.000 1.278 36 A HN 0.771 nan 8.150 nan 0.000 0.414 37 R N -0.439 120.068 120.500 0.012 0.000 2.096 37 R HA -0.051 4.289 4.340 0.001 0.000 0.235 37 R C -0.046 176.260 176.300 0.011 0.000 1.127 37 R CA 1.139 57.244 56.100 0.010 0.000 0.968 37 R CB -0.055 30.250 30.300 0.008 0.000 0.861 37 R HN 0.596 nan 8.270 nan 0.000 0.440 38 R N -0.163 120.345 120.500 0.014 0.000 2.437 38 R HA 0.129 4.470 4.340 0.001 0.000 0.310 38 R C 1.105 177.415 176.300 0.016 0.000 0.955 38 R CA -0.135 55.974 56.100 0.015 0.000 0.851 38 R CB 1.588 31.898 30.300 0.016 0.000 1.161 38 R HN 0.076 nan 8.270 nan 0.000 0.446 39 T N -0.885 113.679 114.554 0.016 0.000 2.737 39 T HA -0.203 4.148 4.350 0.001 0.000 0.269 39 T C 1.201 175.913 174.700 0.020 0.000 1.040 39 T CA 1.375 63.486 62.100 0.018 0.000 1.142 39 T CB -0.084 68.796 68.868 0.020 0.000 0.861 39 T HN 0.535 nan 8.240 nan 0.000 0.456 40 E N 1.946 122.158 120.200 0.020 0.000 2.204 40 E HA 0.123 4.474 4.350 0.001 0.000 0.195 40 E C 2.414 179.029 176.600 0.025 0.000 0.990 40 E CA 0.956 57.370 56.400 0.022 0.000 0.821 40 E CB -0.709 29.003 29.700 0.021 0.000 0.750 40 E HN 0.725 nan 8.360 nan 0.000 0.477 41 A N 0.250 123.085 122.820 0.025 0.000 2.024 41 A HA -0.125 4.195 4.320 0.001 0.000 0.220 41 A C 1.829 179.430 177.584 0.029 0.000 1.164 41 A CA 1.012 53.067 52.037 0.029 0.000 0.643 41 A CB -0.293 18.724 19.000 0.028 0.000 0.806 41 A HN 0.245 nan 8.150 nan 0.000 0.451 42 L N -0.585 120.652 121.223 0.023 0.000 2.653 42 L HA 0.072 4.412 4.340 0.001 0.000 0.231 42 L C 0.947 177.834 176.870 0.027 0.000 1.153 42 L CA -0.185 54.666 54.840 0.018 0.000 0.933 42 L CB 0.041 42.105 42.059 0.009 0.000 1.175 42 L HN 0.161 nan 8.230 nan 0.000 0.473 43 D N 0.911 121.329 120.400 0.031 0.000 2.158 43 D HA -0.238 4.402 4.640 0.001 0.000 0.197 43 D C 1.752 178.074 176.300 0.038 0.000 0.995 43 D CA 1.751 55.770 54.000 0.032 0.000 0.846 43 D CB 0.009 40.827 40.800 0.029 0.000 0.941 43 D HN 0.513 nan 8.370 nan 0.000 0.456 44 D N 0.445 120.873 120.400 0.045 0.000 2.144 44 D HA -0.140 4.500 4.640 0.001 0.000 0.200 44 D C 2.299 178.640 176.300 0.068 0.000 0.978 44 D CA 0.378 54.411 54.000 0.056 0.000 0.833 44 D CB -0.521 40.324 40.800 0.076 0.000 0.961 44 D HN 0.235 nan 8.370 nan 0.000 0.470 45 L N 1.035 122.298 121.223 0.067 0.000 2.072 45 L HA -0.088 4.253 4.340 0.001 0.000 0.205 45 L C 2.384 179.336 176.870 0.136 0.000 1.079 45 L CA 1.134 56.035 54.840 0.102 0.000 0.752 45 L CB -0.378 41.694 42.059 0.021 0.000 0.906 45 L HN -0.129 nan 8.230 nan 0.000 0.436 46 V N 0.376 120.338 119.914 0.080 0.000 2.358 46 V HA -0.257 3.864 4.120 0.001 0.000 0.246 46 V C 2.862 178.990 176.094 0.058 0.000 1.047 46 V CA 1.543 63.889 62.300 0.077 0.000 1.035 46 V CB -1.419 30.436 31.823 0.054 0.000 0.658 46 V HN 0.612 nan 8.190 nan 0.000 0.452 47 A N 0.283 123.123 122.820 0.034 0.000 1.892 47 A HA -0.207 4.113 4.320 0.001 0.000 0.218 47 A C 2.400 179.956 177.584 -0.046 0.000 1.188 47 A CA 2.406 54.444 52.037 0.002 0.000 0.631 47 A CB -0.886 18.116 19.000 0.003 0.000 0.822 47 A HN 0.604 nan 8.150 nan 0.000 0.447 48 A N -2.622 120.157 122.820 -0.069 0.000 2.015 48 A HA 0.138 4.459 4.320 0.001 0.000 0.219 48 A C 0.673 177.899 177.584 -0.597 0.000 1.163 48 A CA 1.036 52.895 52.037 -0.296 0.000 0.646 48 A CB -0.319 18.522 19.000 -0.264 0.000 0.806 48 A HN 0.590 nan 8.150 nan 0.000 0.448 49 Y N -1.706 118.593 120.300 -0.002 0.000 2.497 49 Y HA 0.298 4.848 4.550 0.001 0.000 0.333 49 Y C -2.119 173.783 175.900 0.003 0.000 1.046 49 Y CA -1.939 56.158 58.100 -0.005 0.000 1.160 49 Y CB 0.802 39.250 38.460 -0.020 0.000 1.123 49 Y HN 0.155 nan 8.280 nan 0.000 0.638 50 P HA -0.127 nan 4.420 nan 0.000 0.218 50 P C 0.798 178.144 177.300 0.077 0.000 1.148 50 P CA 1.645 64.783 63.100 0.064 0.000 0.822 50 P CB 0.540 32.257 31.700 0.027 0.000 0.784 51 D N -1.532 118.921 120.400 0.087 0.000 2.354 51 D HA 0.072 4.713 4.640 0.001 0.000 0.209 51 D C 1.695 178.054 176.300 0.097 0.000 1.015 51 D CA 0.502 54.549 54.000 0.079 0.000 0.867 51 D CB 0.197 41.035 40.800 0.064 0.000 0.933 51 D HN 0.237 nan 8.370 nan 0.000 0.520 52 R N -0.282 120.289 120.500 0.118 0.000 2.469 52 R HA 0.367 4.708 4.340 0.001 0.000 0.250 52 R C 0.214 176.554 176.300 0.068 0.000 0.909 52 R CA -0.056 56.099 56.100 0.092 0.000 1.050 52 R CB 1.627 31.959 30.300 0.054 0.000 1.256 52 R HN -0.094 nan 8.270 nan 0.000 0.550 53 A N 1.574 124.447 122.820 0.089 0.000 2.342 53 A HA 0.495 4.815 4.320 0.001 0.000 0.323 53 A C -1.073 176.560 177.584 0.083 0.000 1.125 53 A CA -0.446 51.624 52.037 0.054 0.000 0.785 53 A CB 1.512 20.544 19.000 0.053 0.000 1.221 53 A HN 0.115 nan 8.150 nan 0.000 0.463 54 E N 1.322 121.564 120.200 0.070 0.000 2.293 54 E HA 0.658 5.008 4.350 0.001 0.000 0.270 54 E C -0.854 175.772 176.600 0.043 0.000 0.879 54 E CA -0.819 55.633 56.400 0.086 0.000 0.756 54 E CB 1.989 31.791 29.700 0.170 0.000 1.208 54 E HN 0.877 nan 8.360 nan 0.000 0.428 55 A N 4.991 127.837 122.820 0.043 0.000 2.276 55 A HA 0.631 4.951 4.320 0.001 0.000 0.316 55 A C -0.730 176.873 177.584 0.031 0.000 1.229 55 A CA -0.531 51.522 52.037 0.026 0.000 0.851 55 A CB 0.328 19.343 19.000 0.024 0.000 1.165 55 A HN 0.601 nan 8.150 nan 0.000 0.513 56 I N 1.511 122.095 120.570 0.022 0.000 2.498 56 I HA 0.250 4.420 4.170 0.001 0.000 0.290 56 I C 0.472 176.598 176.117 0.016 0.000 1.032 56 I CA -0.560 60.755 61.300 0.024 0.000 1.073 56 I CB 2.276 40.293 38.000 0.028 0.000 1.251 56 I HN 0.601 nan 8.210 nan 0.000 0.426 57 S N 6.423 122.133 115.700 0.016 0.000 2.488 57 S HA 0.440 4.910 4.470 0.001 0.000 0.278 57 S C -0.781 173.825 174.600 0.010 0.000 1.259 57 S CA -0.144 58.063 58.200 0.013 0.000 1.061 57 S CB 0.027 63.235 63.200 0.012 0.000 0.910 57 S HN 0.404 nan 8.310 nan 0.000 0.491 58 L N 5.196 126.423 121.223 0.008 0.000 2.516 58 L HA 0.550 4.891 4.340 0.001 0.000 0.267 58 L C -1.492 175.381 176.870 0.006 0.000 0.957 58 L CA -0.368 54.476 54.840 0.006 0.000 0.860 58 L CB 2.180 44.242 42.059 0.005 0.000 1.265 58 L HN 0.614 nan 8.230 nan 0.000 0.403 59 D N 3.822 124.225 120.400 0.004 0.000 2.412 59 D HA 0.208 4.848 4.640 0.001 0.000 0.224 59 D C 0.748 177.051 176.300 0.006 0.000 1.093 59 D CA -0.135 53.867 54.000 0.003 0.000 0.850 59 D CB 1.700 42.499 40.800 -0.001 0.000 1.046 59 D HN 0.385 nan 8.370 nan 0.000 0.507 60 V N 3.409 123.328 119.914 0.009 0.000 3.078 60 V HA -0.155 3.965 4.120 0.001 0.000 0.265 60 V C 2.281 178.390 176.094 0.025 0.000 1.122 60 V CA 2.171 64.481 62.300 0.017 0.000 1.141 60 V CB -0.696 31.139 31.823 0.019 0.000 0.735 60 V HN 0.793 nan 8.190 nan 0.000 0.498 61 T N -2.911 111.652 114.554 0.015 0.000 3.148 61 T HA -0.039 4.311 4.350 0.001 0.000 0.253 61 T C 0.660 175.366 174.700 0.010 0.000 1.134 61 T CA 0.355 62.467 62.100 0.020 0.000 1.051 61 T CB -0.168 68.702 68.868 0.004 0.000 0.959 61 T HN 0.383 nan 8.240 nan 0.000 0.525 62 D N 0.803 121.207 120.400 0.006 0.000 2.472 62 D HA 0.433 5.073 4.640 0.001 0.000 0.234 62 D C 1.352 177.652 176.300 0.001 0.000 1.088 62 D CA -0.499 53.500 54.000 -0.002 0.000 0.882 62 D CB 0.909 41.707 40.800 -0.004 0.000 1.037 62 D HN 0.162 nan 8.370 nan 0.000 0.520 63 G N 3.040 111.838 108.800 -0.003 0.000 2.418 63 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 63 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 63 G C 1.306 176.204 174.900 -0.004 0.000 1.158 63 G CA 0.439 45.538 45.100 -0.000 0.000 0.771 63 G HN 0.405 nan 8.290 nan 0.000 0.545 64 E N 0.040 120.235 120.200 -0.009 0.000 2.110 64 E HA -0.078 4.272 4.350 0.001 0.000 0.193 64 E C 2.475 179.073 176.600 -0.004 0.000 0.988 64 E CA 0.762 57.157 56.400 -0.008 0.000 0.804 64 E CB -0.184 29.510 29.700 -0.011 0.000 0.745 64 E HN 0.325 nan 8.360 nan 0.000 0.458 65 R N 0.358 120.856 120.500 -0.002 0.000 2.115 65 R HA 0.027 4.367 4.340 0.001 0.000 0.230 65 R C 2.042 178.344 176.300 0.003 0.000 1.111 65 R CA 0.947 57.047 56.100 0.001 0.000 0.976 65 R CB -0.519 29.782 30.300 0.001 0.000 0.870 65 R HN 0.217 nan 8.270 nan 0.000 0.445 66 I N 0.662 121.234 120.570 0.004 0.000 2.127 66 I HA -0.311 3.859 4.170 0.001 0.000 0.241 66 I C 1.503 177.622 176.117 0.003 0.000 1.075 66 I CA 1.758 63.061 61.300 0.005 0.000 1.334 66 I CB -0.413 37.592 38.000 0.009 0.000 1.040 66 I HN 0.190 nan 8.210 nan 0.000 0.405 67 D N 0.522 120.923 120.400 0.001 0.000 2.116 67 D HA -0.158 4.482 4.640 0.001 0.000 0.193 67 D C 2.333 178.634 176.300 0.002 0.000 0.998 67 D CA 1.224 55.224 54.000 -0.000 0.000 0.836 67 D CB -0.512 40.287 40.800 -0.003 0.000 0.951 67 D HN 0.155 nan 8.370 nan 0.000 0.449 68 V N 0.570 120.486 119.914 0.003 0.000 2.295 68 V HA -0.206 3.914 4.120 0.001 0.000 0.246 68 V C 2.656 178.757 176.094 0.011 0.000 1.049 68 V CA 1.113 63.417 62.300 0.006 0.000 1.024 68 V CB -0.468 31.358 31.823 0.005 0.000 0.648 68 V HN 0.064 nan 8.190 nan 0.000 0.447 69 V N 0.147 120.068 119.914 0.011 0.000 2.307 69 V HA -0.236 3.884 4.120 0.001 0.000 0.245 69 V C 2.705 178.809 176.094 0.016 0.000 1.045 69 V CA 1.964 64.273 62.300 0.015 0.000 1.024 69 V CB -1.108 30.721 31.823 0.010 0.000 0.651 69 V HN 0.556 nan 8.190 nan 0.000 0.449 70 A N 0.112 122.936 122.820 0.007 0.000 1.883 70 A HA -0.190 4.130 4.320 0.001 0.000 0.217 70 A C 2.439 180.030 177.584 0.012 0.000 1.186 70 A CA 2.370 54.409 52.037 0.003 0.000 0.624 70 A CB -0.922 18.075 19.000 -0.005 0.000 0.822 70 A HN 0.587 nan 8.150 nan 0.000 0.444 71 A N -0.201 122.626 122.820 0.012 0.000 1.902 71 A HA -0.210 4.110 4.320 0.001 0.000 0.217 71 A C 1.855 179.456 177.584 0.028 0.000 1.181 71 A CA 2.284 54.329 52.037 0.014 0.000 0.623 71 A CB -0.729 18.276 19.000 0.008 0.000 0.818 71 A HN 0.588 nan 8.150 nan 0.000 0.443 72 D N -0.593 119.828 120.400 0.034 0.000 2.117 72 D HA -0.113 4.527 4.640 0.001 0.000 0.198 72 D C 1.786 178.141 176.300 0.092 0.000 0.982 72 D CA 1.521 55.550 54.000 0.049 0.000 0.828 72 D CB -0.134 40.693 40.800 0.046 0.000 0.967 72 D HN 0.130 nan 8.370 nan 0.000 0.464 73 V N 0.565 120.543 119.914 0.106 0.000 2.287 73 V HA -0.236 3.884 4.120 0.001 0.000 0.248 73 V C 2.680 178.892 176.094 0.197 0.000 1.053 73 V CA 1.397 63.808 62.300 0.184 0.000 1.027 73 V CB -0.549 31.310 31.823 0.059 0.000 0.646 73 V HN 0.329 nan 8.190 nan 0.000 0.447 74 L N 0.033 121.314 121.223 0.097 0.000 2.046 74 L HA -0.165 4.176 4.340 0.001 0.000 0.208 74 L C 2.736 179.648 176.870 0.069 0.000 1.077 74 L CA 1.590 56.475 54.840 0.075 0.000 0.747 74 L CB -0.835 41.243 42.059 0.032 0.000 0.896 74 L HN 0.368 nan 8.230 nan 0.000 0.432 75 A N -0.061 122.791 122.820 0.052 0.000 1.978 75 A HA -0.191 4.130 4.320 0.001 0.000 0.220 75 A C 2.366 179.955 177.584 0.007 0.000 1.170 75 A CA 1.627 53.679 52.037 0.025 0.000 0.636 75 A CB -0.341 18.669 19.000 0.016 0.000 0.810 75 A HN 0.391 nan 8.150 nan 0.000 0.448 76 R N -3.349 117.161 120.500 0.017 0.000 2.250 76 R HA 0.168 4.508 4.340 0.001 0.000 0.194 76 R C 1.172 177.321 176.300 -0.251 0.000 0.927 76 R CA 0.631 56.664 56.100 -0.112 0.000 1.052 76 R CB 0.068 30.276 30.300 -0.152 0.000 1.055 76 R HN 0.634 nan 8.270 nan 0.000 0.537 77 Y N -0.934 119.368 120.300 0.003 0.000 2.462 77 Y HA 0.252 4.802 4.550 0.001 0.000 0.253 77 Y C 1.678 177.579 175.900 0.002 0.000 1.095 77 Y CA 0.555 58.658 58.100 0.006 0.000 1.283 77 Y CB 1.092 39.558 38.460 0.009 0.000 1.138 77 Y HN 0.236 nan 8.280 nan 0.000 0.522 78 G N 1.171 110.048 108.800 0.128 0.000 2.225 78 G HA2 -0.293 3.667 3.960 0.001 0.000 0.254 78 G HA3 -0.293 3.667 3.960 0.001 0.000 0.254 78 G C 0.316 175.252 174.900 0.061 0.000 0.988 78 G CA 0.358 45.498 45.100 0.067 0.000 0.625 78 G HN 0.483 nan 8.290 nan 0.000 0.527 79 R N -2.232 118.318 120.500 0.084 0.000 2.765 79 R HA 0.612 4.953 4.340 0.001 0.000 0.277 79 R C -1.933 174.376 176.300 0.014 0.000 1.028 79 R CA -0.789 55.332 56.100 0.035 0.000 0.860 79 R CB 0.993 31.307 30.300 0.023 0.000 1.270 79 R HN 0.494 nan 8.270 nan 0.000 0.484 80 V N 1.921 121.816 119.914 -0.032 0.000 2.483 80 V HA 0.229 4.349 4.120 0.001 0.000 0.297 80 V C -0.192 175.837 176.094 -0.110 0.000 1.027 80 V CA -0.541 61.712 62.300 -0.079 0.000 0.855 80 V CB 1.643 33.410 31.823 -0.092 0.000 0.995 80 V HN 0.872 nan 8.190 nan 0.000 0.424 81 D N 2.569 122.882 120.400 -0.144 0.000 2.201 81 D HA 0.056 4.696 4.640 0.001 0.000 0.209 81 D C 0.290 176.397 176.300 -0.322 0.000 0.961 81 D CA 1.308 55.197 54.000 -0.185 0.000 0.861 81 D CB 1.054 41.767 40.800 -0.145 0.000 0.997 81 D HN 0.355 nan 8.370 nan 0.000 0.486 82 V N 2.174 121.788 119.914 -0.501 0.000 2.482 82 V HA 0.247 4.368 4.120 0.001 0.000 0.295 82 V C -0.629 175.178 176.094 -0.479 0.000 1.026 82 V CA -0.914 60.957 62.300 -0.716 0.000 0.856 82 V CB 2.353 33.169 31.823 -1.679 0.000 1.001 82 V HN -0.040 nan 8.190 nan 0.000 0.424 83 L N 6.849 127.882 121.223 -0.317 0.000 2.282 83 L HA 0.715 5.056 4.340 0.001 0.000 0.288 83 L C -0.475 176.297 176.870 -0.165 0.000 1.033 83 L CA 0.111 54.837 54.840 -0.191 0.000 0.807 83 L CB 1.636 43.618 42.059 -0.128 0.000 1.209 83 L HN 0.450 nan 8.230 nan 0.000 0.423 84 V N 4.995 124.853 119.914 -0.093 0.000 2.313 84 V HA 0.351 4.471 4.120 0.001 0.000 0.278 84 V C -0.066 176.003 176.094 -0.042 0.000 1.017 84 V CA -0.588 61.680 62.300 -0.054 0.000 0.823 84 V CB 0.898 32.730 31.823 0.015 0.000 1.010 84 V HN 0.784 nan 8.190 nan 0.000 0.443 85 N N 3.767 122.439 118.700 -0.047 0.000 2.448 85 N HA 0.130 4.871 4.740 0.001 0.000 0.250 85 N C 0.855 176.345 175.510 -0.032 0.000 1.136 85 N CA -0.150 52.878 53.050 -0.036 0.000 0.953 85 N CB 0.242 38.705 38.487 -0.041 0.000 1.251 85 N HN 0.697 nan 8.380 nan 0.000 0.502 86 N N 1.695 120.385 118.700 -0.018 0.000 2.332 86 N HA 0.146 4.886 4.740 0.001 0.000 0.190 86 N C -0.076 175.452 175.510 0.031 0.000 1.117 86 N CA -0.214 52.834 53.050 -0.004 0.000 0.883 86 N CB 0.443 38.914 38.487 -0.026 0.000 1.089 86 N HN 0.450 nan 8.380 nan 0.000 0.480 87 A N -0.198 122.642 122.820 0.034 0.000 2.531 87 A HA 0.538 4.858 4.320 0.001 0.000 0.236 87 A C 0.814 178.471 177.584 0.121 0.000 1.062 87 A CA 0.827 52.900 52.037 0.060 0.000 0.760 87 A CB -0.468 18.555 19.000 0.040 0.000 0.995 87 A HN 0.516 nan 8.150 nan 0.000 0.501 88 G N 0.983 109.868 108.800 0.142 0.000 2.323 88 G HA2 0.591 4.551 3.960 0.001 0.000 0.291 88 G HA3 0.591 4.551 3.960 0.001 0.000 0.291 88 G C -0.972 174.042 174.900 0.190 0.000 1.278 88 G CA -0.267 44.991 45.100 0.264 0.000 0.860 88 G HN 1.567 nan 8.290 nan 0.000 0.504 89 R N -1.673 118.979 120.500 0.253 0.000 2.734 89 R HA 0.764 5.105 4.340 0.001 0.000 0.271 89 R C -0.394 175.990 176.300 0.140 0.000 1.021 89 R CA -0.257 55.911 56.100 0.113 0.000 0.893 89 R CB 1.234 31.535 30.300 0.002 0.000 1.244 89 R HN 0.984 nan 8.270 nan 0.000 0.464 90 T N -1.004 113.542 114.554 -0.014 0.000 2.909 90 T HA 0.339 4.689 4.350 0.001 0.000 0.289 90 T C -0.227 174.312 174.700 -0.269 0.000 1.005 90 T CA -0.610 61.367 62.100 -0.206 0.000 1.084 90 T CB 1.434 70.144 68.868 -0.263 0.000 0.975 90 T HN 0.671 nan 8.240 nan 0.000 0.509 91 Q N 1.517 121.117 119.800 -0.333 0.000 2.268 91 Q HA 0.598 4.938 4.340 0.001 0.000 0.266 91 Q C -2.199 173.641 176.000 -0.266 0.000 1.006 91 Q CA -0.788 54.850 55.803 -0.275 0.000 0.824 91 Q CB 2.119 30.798 28.738 -0.100 0.000 1.306 91 Q HN 0.694 nan 8.270 nan 0.000 0.424 92 V N 2.525 122.270 119.914 -0.282 0.000 2.638 92 V HA 0.991 5.112 4.120 0.001 0.000 0.306 92 V C -0.118 175.956 176.094 -0.034 0.000 1.052 92 V CA 0.042 62.309 62.300 -0.056 0.000 0.885 92 V CB 1.823 33.714 31.823 0.113 0.000 0.999 92 V HN 0.894 nan 8.190 nan 0.000 0.424 93 G N 2.760 111.575 108.800 0.024 0.000 2.404 93 G HA2 0.643 4.604 3.960 0.001 0.000 0.298 93 G HA3 0.643 4.604 3.960 0.001 0.000 0.298 93 G C -0.733 174.157 174.900 -0.018 0.000 1.577 93 G CA -0.088 45.012 45.100 -0.000 0.000 0.847 93 G HN 1.107 nan 8.290 nan 0.000 0.598 94 A N 0.660 123.424 122.820 -0.094 0.000 2.520 94 A HA 0.462 4.782 4.320 0.001 0.000 0.235 94 A C 1.139 178.631 177.584 -0.153 0.000 1.065 94 A CA 0.576 52.462 52.037 -0.251 0.000 0.764 94 A CB 0.049 18.606 19.000 -0.740 0.000 1.002 94 A HN 1.640 nan 8.150 nan 0.000 0.502 95 F N 0.872 120.684 119.950 -0.231 0.000 2.120 95 F HA -0.204 4.323 4.527 0.000 0.000 0.300 95 F C 2.034 177.769 175.800 -0.109 0.000 1.095 95 F CA 2.547 60.476 58.000 -0.119 0.000 1.249 95 F CB 0.011 38.967 39.000 -0.074 0.000 0.995 95 F HN 0.847 nan 8.300 nan 0.000 0.480 96 E N -0.293 119.912 120.200 0.008 0.000 2.153 96 E HA -0.219 4.131 4.350 0.001 0.000 0.194 96 E C 1.908 178.469 176.600 -0.065 0.000 0.988 96 E CA 1.146 57.556 56.400 0.017 0.000 0.811 96 E CB -0.110 29.689 29.700 0.165 0.000 0.746 96 E HN 0.374 nan 8.360 nan 0.000 0.466 97 E N 0.229 120.367 120.200 -0.104 0.000 2.371 97 E HA 0.000 4.350 4.350 0.001 0.000 0.194 97 E C -0.040 176.526 176.600 -0.056 0.000 1.012 97 E CA 0.289 56.661 56.400 -0.046 0.000 0.860 97 E CB 0.260 29.951 29.700 -0.015 0.000 0.811 97 E HN 0.075 nan 8.360 nan 0.000 0.502 98 T N 2.144 116.624 114.554 -0.124 0.000 2.799 98 T HA 0.093 4.443 4.350 0.001 0.000 0.296 98 T C 0.454 175.082 174.700 -0.120 0.000 0.947 98 T CA 0.031 62.066 62.100 -0.109 0.000 1.141 98 T CB 0.727 69.496 68.868 -0.165 0.000 0.891 98 T HN 0.146 nan 8.240 nan 0.000 0.533 99 T N 0.546 115.067 114.554 -0.056 0.000 2.882 99 T HA 0.238 4.589 4.350 0.001 0.000 0.287 99 T C 1.311 175.971 174.700 -0.068 0.000 1.014 99 T CA -0.852 61.214 62.100 -0.057 0.000 1.049 99 T CB 1.162 70.012 68.868 -0.030 0.000 1.001 99 T HN 0.676 nan 8.240 nan 0.000 0.525 100 E N 0.619 120.780 120.200 -0.065 0.000 2.118 100 E HA -0.240 4.110 4.350 0.001 0.000 0.195 100 E C 2.208 178.788 176.600 -0.033 0.000 0.992 100 E CA 1.026 57.394 56.400 -0.053 0.000 0.804 100 E CB -0.051 29.620 29.700 -0.048 0.000 0.741 100 E HN 0.690 nan 8.360 nan 0.000 0.458 101 R N 1.093 121.570 120.500 -0.038 0.000 2.083 101 R HA -0.176 4.164 4.340 0.001 0.000 0.237 101 R C 1.919 178.193 176.300 -0.043 0.000 1.137 101 R CA 2.288 58.365 56.100 -0.039 0.000 0.951 101 R CB -0.310 29.960 30.300 -0.050 0.000 0.851 101 R HN 0.248 nan 8.270 nan 0.000 0.434 102 E N -0.237 119.931 120.200 -0.054 0.000 2.110 102 E HA -0.192 4.158 4.350 0.001 0.000 0.193 102 E C 1.855 178.439 176.600 -0.026 0.000 0.988 102 E CA 1.324 57.686 56.400 -0.062 0.000 0.804 102 E CB -0.204 29.472 29.700 -0.039 0.000 0.745 102 E HN 0.216 nan 8.360 nan 0.000 0.458 103 L N 1.128 122.353 121.223 0.003 0.000 2.027 103 L HA -0.135 4.205 4.340 0.001 0.000 0.206 103 L C 2.108 179.089 176.870 0.185 0.000 1.074 103 L CA 1.675 56.563 54.840 0.080 0.000 0.745 103 L CB -0.127 41.968 42.059 0.060 0.000 0.898 103 L HN -0.080 nan 8.230 nan 0.000 0.433 104 R N -0.467 120.101 120.500 0.115 0.000 2.081 104 R HA -0.152 4.188 4.340 0.001 0.000 0.235 104 R C 1.897 178.283 176.300 0.144 0.000 1.131 104 R CA 1.502 57.691 56.100 0.149 0.000 0.960 104 R CB -0.579 29.756 30.300 0.058 0.000 0.856 104 R HN 0.422 nan 8.270 nan 0.000 0.436 105 D N 0.777 121.202 120.400 0.042 0.000 2.117 105 D HA -0.149 4.492 4.640 0.001 0.000 0.197 105 D C 1.831 178.093 176.300 -0.064 0.000 0.987 105 D CA 0.882 54.873 54.000 -0.015 0.000 0.829 105 D CB -0.153 40.605 40.800 -0.070 0.000 0.961 105 D HN 0.038 nan 8.370 nan 0.000 0.460 106 L N -0.326 120.833 121.223 -0.106 0.000 2.056 106 L HA -0.079 4.262 4.340 0.001 0.000 0.207 106 L C 2.057 178.726 176.870 -0.336 0.000 1.078 106 L CA 1.275 55.934 54.840 -0.302 0.000 0.749 106 L CB -0.557 41.319 42.059 -0.306 0.000 0.901 106 L HN -0.093 nan 8.230 nan 0.000 0.433 107 F N -0.172 119.703 119.950 -0.126 0.000 2.161 107 F HA -0.223 4.304 4.527 0.000 0.000 0.300 107 F C 2.534 178.299 175.800 -0.059 0.000 1.089 107 F CA 1.402 59.322 58.000 -0.134 0.000 1.282 107 F CB -0.329 38.619 39.000 -0.086 0.000 1.010 107 F HN 0.125 nan 8.300 nan 0.000 0.485 108 E N 0.336 120.689 120.200 0.255 0.000 2.051 108 E HA -0.163 4.187 4.350 0.001 0.000 0.192 108 E C 2.426 179.082 176.600 0.093 0.000 0.991 108 E CA 1.072 57.633 56.400 0.269 0.000 0.799 108 E CB -0.673 29.115 29.700 0.146 0.000 0.748 108 E HN 0.345 nan 8.360 nan 0.000 0.449 109 L N -0.679 120.516 121.223 -0.047 0.000 2.056 109 L HA -0.154 4.186 4.340 0.001 0.000 0.207 109 L C 2.142 179.010 176.870 -0.003 0.000 1.078 109 L CA 1.283 56.074 54.840 -0.083 0.000 0.749 109 L CB -0.224 41.683 42.059 -0.252 0.000 0.901 109 L HN 0.274 nan 8.230 nan 0.000 0.433 110 H N -2.730 116.249 119.070 -0.151 0.000 2.654 110 H HA 0.110 4.666 4.556 0.000 0.000 0.264 110 H C 1.436 176.623 175.328 -0.236 0.000 0.954 110 H CA 0.075 55.987 56.048 -0.226 0.000 1.199 110 H CB 1.043 30.583 29.762 -0.369 0.000 1.446 110 H HN 0.084 nan 8.280 nan 0.000 0.516 111 V N -0.946 118.900 119.914 -0.113 0.000 3.449 111 V HA -0.054 4.067 4.120 0.001 0.000 0.208 111 V C 1.341 177.340 176.094 -0.158 0.000 1.269 111 V CA 0.266 62.440 62.300 -0.210 0.000 1.301 111 V CB -0.494 31.128 31.823 -0.334 0.000 1.306 111 V HN 0.114 nan 8.190 nan 0.000 0.531 112 F N 2.437 122.428 119.950 0.068 0.000 2.134 112 F HA 0.054 4.581 4.527 0.000 0.000 0.299 112 F C 2.424 178.233 175.800 0.016 0.000 1.097 112 F CA 1.676 59.700 58.000 0.039 0.000 1.264 112 F CB -1.361 37.660 39.000 0.036 0.000 1.001 112 F HN 0.226 nan 8.300 nan 0.000 0.479 113 G N 0.517 109.424 108.800 0.178 0.000 2.433 113 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 113 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 113 G C -0.617 174.316 174.900 0.055 0.000 1.186 113 G CA 0.738 45.896 45.100 0.096 0.000 0.779 113 G HN 0.224 nan 8.290 nan 0.000 0.543 114 P HA -0.085 nan 4.420 nan 0.000 0.216 114 P C 2.166 179.471 177.300 0.008 0.000 1.150 114 P CA 2.048 65.150 63.100 0.003 0.000 0.843 114 P CB -0.123 31.563 31.700 -0.023 0.000 0.787 115 A N -0.419 122.417 122.820 0.026 0.000 1.873 115 A HA -0.205 4.115 4.320 0.001 0.000 0.215 115 A C 2.409 180.018 177.584 0.042 0.000 1.186 115 A CA 1.726 53.784 52.037 0.035 0.000 0.616 115 A CB -1.154 17.886 19.000 0.066 0.000 0.823 115 A HN 0.029 nan 8.150 nan 0.000 0.442 116 R N -0.594 119.942 120.500 0.060 0.000 2.081 116 R HA -0.008 4.333 4.340 0.001 0.000 0.235 116 R C 2.093 178.405 176.300 0.019 0.000 1.131 116 R CA 1.382 57.508 56.100 0.043 0.000 0.960 116 R CB -0.348 29.981 30.300 0.048 0.000 0.856 116 R HN 0.532 nan 8.270 nan 0.000 0.436 117 L N 0.121 121.353 121.223 0.015 0.000 2.027 117 L HA -0.153 4.187 4.340 0.001 0.000 0.206 117 L C 1.877 178.740 176.870 -0.012 0.000 1.074 117 L CA 1.837 56.676 54.840 -0.001 0.000 0.745 117 L CB -0.405 41.651 42.059 -0.005 0.000 0.898 117 L HN 0.358 nan 8.230 nan 0.000 0.433 118 T N -0.611 113.936 114.554 -0.012 0.000 2.684 118 T HA -0.245 4.105 4.350 0.001 0.000 0.267 118 T C 1.938 176.629 174.700 -0.015 0.000 1.036 118 T CA 1.360 63.448 62.100 -0.019 0.000 1.148 118 T CB -0.231 68.626 68.868 -0.018 0.000 0.863 118 T HN 0.321 nan 8.240 nan 0.000 0.436 119 R N 0.724 121.222 120.500 -0.004 0.000 2.081 119 R HA 0.008 4.349 4.340 0.001 0.000 0.235 119 R C 2.828 179.120 176.300 -0.013 0.000 1.131 119 R CA 1.247 57.344 56.100 -0.005 0.000 0.960 119 R CB -0.499 29.805 30.300 0.006 0.000 0.856 119 R HN 0.391 nan 8.270 nan 0.000 0.436 120 A N 0.602 123.415 122.820 -0.012 0.000 1.978 120 A HA -0.114 4.206 4.320 0.001 0.000 0.220 120 A C 1.920 179.490 177.584 -0.023 0.000 1.170 120 A CA 1.232 53.260 52.037 -0.015 0.000 0.636 120 A CB -0.173 18.820 19.000 -0.011 0.000 0.810 120 A HN 0.230 nan 8.150 nan 0.000 0.448 121 L N -1.427 119.779 121.223 -0.029 0.000 2.638 121 L HA 0.131 4.471 4.340 0.001 0.000 0.232 121 L C 1.821 178.663 176.870 -0.047 0.000 1.099 121 L CA -0.258 54.559 54.840 -0.039 0.000 0.883 121 L CB 0.089 42.120 42.059 -0.047 0.000 1.136 121 L HN 0.203 nan 8.230 nan 0.000 0.492 122 L N 1.015 122.212 121.223 -0.043 0.000 2.017 122 L HA -0.062 4.278 4.340 0.001 0.000 0.208 122 L C -0.144 176.681 176.870 -0.075 0.000 1.073 122 L CA 2.141 56.951 54.840 -0.049 0.000 0.745 122 L CB -1.803 40.236 42.059 -0.033 0.000 0.894 122 L HN 0.066 nan 8.230 nan 0.000 0.432 123 P HA -0.180 nan 4.420 nan 0.000 0.215 123 P C 0.358 177.603 177.300 -0.092 0.000 1.157 123 P CA 0.978 64.021 63.100 -0.096 0.000 0.874 123 P CB -0.134 31.524 31.700 -0.070 0.000 0.790 127 E N 1.421 121.548 120.200 -0.121 0.000 2.085 127 E HA -0.188 4.162 4.350 0.001 0.000 0.194 127 E C 1.868 178.440 176.600 -0.048 0.000 0.994 127 E CA 1.458 57.810 56.400 -0.080 0.000 0.801 127 E CB 0.017 29.678 29.700 -0.065 0.000 0.743 127 E HN 0.115 nan 8.360 nan 0.000 0.453 128 R N -0.419 120.057 120.500 -0.039 0.000 2.090 128 R HA -0.075 4.265 4.340 0.001 0.000 0.228 128 R C 1.188 177.483 176.300 -0.008 0.000 1.110 128 R CA 1.210 57.298 56.100 -0.021 0.000 0.973 128 R CB 0.045 30.332 30.300 -0.021 0.000 0.869 128 R HN 0.286 nan 8.270 nan 0.000 0.440 129 G N 0.074 108.872 108.800 -0.004 0.000 2.136 129 G HA2 -0.276 3.684 3.960 0.001 0.000 0.242 129 G HA3 -0.276 3.684 3.960 0.001 0.000 0.242 129 G C -0.237 174.680 174.900 0.029 0.000 0.989 129 G CA 0.439 45.557 45.100 0.031 0.000 0.682 129 G HN 0.651 nan 8.290 nan 0.000 0.522 130 S N -1.749 113.956 115.700 0.008 0.000 2.596 130 S HA 1.032 5.502 4.470 0.001 0.000 0.270 130 S C -0.169 174.414 174.600 -0.027 0.000 1.155 130 S CA 0.169 58.367 58.200 -0.003 0.000 0.827 130 S CB 2.389 65.584 63.200 -0.009 0.000 1.130 130 S HN 2.325 nan 8.310 nan 0.000 0.467 131 G N 0.136 108.908 108.800 -0.046 0.000 2.350 131 G HA2 0.470 4.430 3.960 0.001 0.000 0.305 131 G HA3 0.470 4.430 3.960 0.001 0.000 0.305 131 G C -1.527 173.311 174.900 -0.104 0.000 1.479 131 G CA -0.586 44.461 45.100 -0.089 0.000 0.949 131 G HN 1.110 nan 8.290 nan 0.000 0.651 132 S N -1.025 114.572 115.700 -0.171 0.000 2.538 132 S HA 0.717 5.187 4.470 0.001 0.000 0.288 132 S C -0.391 174.095 174.600 -0.190 0.000 1.108 132 S CA -0.673 57.421 58.200 -0.176 0.000 0.971 132 S CB 2.014 65.073 63.200 -0.234 0.000 1.041 132 S HN 0.997 nan 8.310 nan 0.000 0.483 133 V N 3.279 123.116 119.914 -0.128 0.000 2.357 133 V HA 0.460 4.580 4.120 0.001 0.000 0.284 133 V C -0.602 175.433 176.094 -0.098 0.000 1.018 133 V CA -0.582 61.650 62.300 -0.113 0.000 0.841 133 V CB 1.472 33.252 31.823 -0.071 0.000 0.991 133 V HN 0.700 nan 8.190 nan 0.000 0.437 134 V N 5.151 125.000 119.914 -0.108 0.000 2.326 134 V HA 0.383 4.504 4.120 0.001 0.000 0.281 134 V C -0.055 176.008 176.094 -0.051 0.000 1.015 134 V CA -0.666 61.591 62.300 -0.072 0.000 0.823 134 V CB 1.258 33.034 31.823 -0.078 0.000 1.009 134 V HN 0.917 nan 8.190 nan 0.000 0.436 135 N N 5.201 123.879 118.700 -0.037 0.000 2.437 135 N HA 0.446 5.186 4.740 0.001 0.000 0.259 135 N C -0.695 174.798 175.510 -0.027 0.000 0.983 135 N CA -0.804 52.219 53.050 -0.044 0.000 0.937 135 N CB 1.414 39.866 38.487 -0.058 0.000 1.122 135 N HN 0.430 nan 8.380 nan 0.000 0.499 136 I N 2.040 122.594 120.570 -0.026 0.000 2.329 136 I HA 0.065 4.235 4.170 0.001 0.000 0.295 136 I C 1.022 177.095 176.117 -0.072 0.000 1.109 136 I CA 0.559 61.871 61.300 0.021 0.000 1.297 136 I CB -0.249 37.798 38.000 0.078 0.000 1.433 136 I HN 0.518 nan 8.210 nan 0.000 0.509 137 S N 4.637 120.294 115.700 -0.072 0.000 2.666 137 S HA 0.673 5.143 4.470 0.001 0.000 0.230 137 S C 0.256 174.759 174.600 -0.161 0.000 1.146 137 S CA 0.007 58.099 58.200 -0.179 0.000 1.162 137 S CB 1.119 64.230 63.200 -0.148 0.000 1.085 137 S HN 0.720 nan 8.310 nan 0.000 0.514 138 S N -1.682 113.913 115.700 -0.176 0.000 2.627 138 S HA 0.312 4.783 4.470 0.001 0.000 0.268 138 S C 0.322 174.827 174.600 -0.159 0.000 1.130 138 S CA 0.002 58.075 58.200 -0.212 0.000 0.819 138 S CB -0.260 62.758 63.200 -0.304 0.000 1.100 138 S HN 0.757 nan 8.310 nan 0.000 0.465 139 F N 1.012 121.002 119.950 0.066 0.000 2.250 139 F HA 0.219 4.746 4.527 0.000 0.000 0.301 139 F C 1.978 177.787 175.800 0.016 0.000 1.077 139 F CA 1.351 59.394 58.000 0.072 0.000 1.348 139 F CB -1.122 37.973 39.000 0.159 0.000 1.040 139 F HN 0.570 nan 8.300 nan 0.000 0.509 140 G N 0.269 108.818 108.800 -0.419 0.000 2.625 140 G HA2 0.031 3.991 3.960 0.001 0.000 0.214 140 G HA3 0.031 3.991 3.960 0.001 0.000 0.214 140 G C 1.760 176.501 174.900 -0.264 0.000 1.132 140 G CA 0.393 45.349 45.100 -0.240 0.000 0.782 140 G HN 0.635 nan 8.290 nan 0.000 0.538 141 G N -0.615 108.036 108.800 -0.247 0.000 2.598 141 G HA2 -0.015 3.946 3.960 0.001 0.000 0.215 141 G HA3 -0.015 3.946 3.960 0.001 0.000 0.215 141 G C 1.525 176.340 174.900 -0.140 0.000 1.131 141 G CA 0.311 45.279 45.100 -0.219 0.000 0.785 141 G HN 0.456 nan 8.290 nan 0.000 0.539 142 Q N -1.049 118.680 119.800 -0.118 0.000 2.214 142 Q HA 0.305 4.646 4.340 0.001 0.000 0.229 142 Q C 0.023 175.795 176.000 -0.379 0.000 0.835 142 Q CA 0.110 55.834 55.803 -0.132 0.000 0.953 142 Q CB 1.064 29.781 28.738 -0.034 0.000 1.131 142 Q HN 0.556 nan 8.270 nan 0.000 0.501 143 L N -4.370 116.657 121.223 -0.327 0.000 2.622 143 L HA 0.797 5.137 4.340 0.001 0.000 0.258 143 L C -0.830 175.951 176.870 -0.148 0.000 0.996 143 L CA -0.709 53.884 54.840 -0.411 0.000 0.858 143 L CB 1.960 43.726 42.059 -0.489 0.000 1.449 143 L HN -0.231 nan 8.230 nan 0.000 0.411 144 S N -0.325 115.334 115.700 -0.069 0.000 2.720 144 S HA 0.982 5.453 4.470 0.001 0.000 0.287 144 S C -1.492 173.098 174.600 -0.018 0.000 1.168 144 S CA -0.209 57.889 58.200 -0.172 0.000 0.832 144 S CB 1.332 64.473 63.200 -0.098 0.000 1.166 144 S HN 1.069 nan 8.310 nan 0.000 0.493 145 F N -0.829 119.195 119.950 0.124 0.000 3.122 145 F HA 0.800 5.327 4.527 0.000 0.000 0.325 145 F C -0.353 175.505 175.800 0.097 0.000 1.162 145 F CA -1.237 56.809 58.000 0.076 0.000 0.876 145 F CB 0.362 39.371 39.000 0.014 0.000 1.429 145 F HN 0.667 nan 8.300 nan 0.000 0.484 146 A N 0.615 123.669 122.820 0.389 0.000 2.567 146 A HA 0.415 4.735 4.320 0.001 0.000 0.240 146 A C 1.389 179.129 177.584 0.260 0.000 1.053 146 A CA 1.044 53.237 52.037 0.259 0.000 0.755 146 A CB -1.202 17.932 19.000 0.223 0.000 0.978 146 A HN 2.477 nan 8.150 nan 0.000 0.507 147 G N 0.975 109.880 108.800 0.175 0.000 2.184 147 G HA2 -0.312 3.649 3.960 0.001 0.000 0.264 147 G HA3 -0.312 3.649 3.960 0.001 0.000 0.264 147 G C 0.443 175.486 174.900 0.238 0.000 0.975 147 G CA 0.845 46.047 45.100 0.171 0.000 0.642 147 G HN 0.983 nan 8.290 nan 0.000 0.536 148 F N 1.470 121.361 119.950 -0.099 0.000 2.654 148 F HA 0.230 4.758 4.527 0.001 0.000 0.303 148 F C 2.340 178.053 175.800 -0.145 0.000 1.099 148 F CA 0.698 58.569 58.000 -0.216 0.000 1.270 148 F CB 0.503 39.135 39.000 -0.613 0.000 1.024 148 F HN 0.290 nan 8.300 nan 0.000 0.548 149 S N 0.467 116.199 115.700 0.053 0.000 2.356 149 S HA -0.241 4.229 4.470 0.001 0.000 0.223 149 S C 2.277 176.876 174.600 -0.002 0.000 1.032 149 S CA 1.161 59.392 58.200 0.052 0.000 1.005 149 S CB -0.663 62.647 63.200 0.183 0.000 0.867 149 S HN 0.284 nan 8.310 nan 0.000 0.449 150 A N 0.570 123.380 122.820 -0.017 0.000 1.902 150 A HA 0.001 4.321 4.320 0.001 0.000 0.217 150 A C 2.110 179.570 177.584 -0.206 0.000 1.181 150 A CA 1.549 53.547 52.037 -0.065 0.000 0.623 150 A CB -1.320 17.648 19.000 -0.053 0.000 0.818 150 A HN 0.667 nan 8.150 nan 0.000 0.443 151 Y N 1.233 121.287 120.300 -0.410 0.000 2.114 151 Y HA -0.206 4.344 4.550 0.001 0.000 0.284 151 Y C 2.843 178.395 175.900 -0.580 0.000 1.143 151 Y CA 1.935 59.685 58.100 -0.583 0.000 1.135 151 Y CB -0.487 37.359 38.460 -1.024 0.000 0.980 151 Y HN 0.305 nan 8.280 nan 0.000 0.499 152 S N 0.346 115.750 115.700 -0.494 0.000 2.370 152 S HA -0.254 4.216 4.470 0.001 0.000 0.226 152 S C 2.267 176.664 174.600 -0.339 0.000 1.033 152 S CA 1.144 59.096 58.200 -0.413 0.000 1.011 152 S CB -0.948 62.109 63.200 -0.239 0.000 0.852 152 S HN 0.645 nan 8.310 nan 0.000 0.457 153 A N 1.616 124.293 122.820 -0.238 0.000 1.917 153 A HA -0.189 4.131 4.320 0.001 0.000 0.219 153 A C 2.478 179.882 177.584 -0.300 0.000 1.182 153 A CA 2.426 54.386 52.037 -0.128 0.000 0.633 153 A CB -1.548 17.501 19.000 0.082 0.000 0.819 153 A HN 0.672 nan 8.150 nan 0.000 0.448 154 T N -2.878 111.276 114.554 -0.667 0.000 2.812 154 T HA -0.087 4.263 4.350 0.001 0.000 0.264 154 T C 1.832 176.205 174.700 -0.545 0.000 1.042 154 T CA 1.402 62.980 62.100 -0.869 0.000 1.140 154 T CB -0.171 68.168 68.868 -0.881 0.000 0.870 154 T HN 0.264 nan 8.240 nan 0.000 0.445 155 K N 1.798 121.834 120.400 -0.608 0.000 2.097 155 K HA 0.295 4.615 4.320 0.001 0.000 0.205 155 K C 2.690 179.090 176.600 -0.333 0.000 1.050 155 K CA 1.321 57.279 56.287 -0.547 0.000 0.938 155 K CB -1.122 30.944 32.500 -0.724 0.000 0.718 155 K HN 0.529 nan 8.250 nan 0.000 0.442 156 A N 1.351 124.007 122.820 -0.273 0.000 1.930 156 A HA -0.045 4.275 4.320 0.001 0.000 0.217 156 A C 2.391 179.906 177.584 -0.114 0.000 1.175 156 A CA 1.911 53.852 52.037 -0.161 0.000 0.627 156 A CB -0.548 18.382 19.000 -0.116 0.000 0.815 156 A HN 0.270 nan 8.150 nan 0.000 0.443 157 A N -0.278 122.477 122.820 -0.108 0.000 1.877 157 A HA -0.060 4.260 4.320 0.001 0.000 0.216 157 A C 2.137 179.665 177.584 -0.093 0.000 1.186 157 A CA 1.717 53.722 52.037 -0.054 0.000 0.620 157 A CB -0.713 18.311 19.000 0.040 0.000 0.822 157 A HN 0.725 nan 8.150 nan 0.000 0.443 158 L N 0.210 121.344 121.223 -0.149 0.000 2.042 158 L HA -0.202 4.139 4.340 0.001 0.000 0.210 158 L C 2.255 179.061 176.870 -0.106 0.000 1.076 158 L CA 2.438 57.194 54.840 -0.140 0.000 0.749 158 L CB -0.568 41.376 42.059 -0.191 0.000 0.893 158 L HN 0.513 nan 8.230 nan 0.000 0.432 159 E N -0.945 119.188 120.200 -0.112 0.000 2.077 159 E HA -0.238 4.112 4.350 0.001 0.000 0.193 159 E C 2.092 178.663 176.600 -0.049 0.000 0.989 159 E CA 1.296 57.650 56.400 -0.076 0.000 0.800 159 E CB -0.131 29.524 29.700 -0.076 0.000 0.746 159 E HN 0.605 nan 8.360 nan 0.000 0.452 160 Q N 0.336 120.109 119.800 -0.046 0.000 2.187 160 Q HA -0.012 4.329 4.340 0.001 0.000 0.199 160 Q C 2.441 178.427 176.000 -0.024 0.000 0.957 160 Q CA 0.542 56.329 55.803 -0.027 0.000 0.857 160 Q CB -0.193 28.534 28.738 -0.019 0.000 0.929 160 Q HN 0.350 nan 8.270 nan 0.000 0.453 161 L N 0.434 121.637 121.223 -0.032 0.000 2.012 161 L HA -0.217 4.124 4.340 0.001 0.000 0.210 161 L C 2.372 179.229 176.870 -0.022 0.000 1.073 161 L CA 1.291 56.116 54.840 -0.025 0.000 0.748 161 L CB -0.475 41.564 42.059 -0.034 0.000 0.891 161 L HN 0.132 nan 8.230 nan 0.000 0.431 162 S N -0.607 115.075 115.700 -0.031 0.000 2.356 162 S HA -0.189 4.281 4.470 0.001 0.000 0.223 162 S C 1.809 176.398 174.600 -0.017 0.000 1.032 162 S CA 1.232 59.416 58.200 -0.026 0.000 1.005 162 S CB -0.230 62.949 63.200 -0.034 0.000 0.867 162 S HN 0.432 nan 8.310 nan 0.000 0.449 163 E N 0.694 120.885 120.200 -0.016 0.000 2.051 163 E HA -0.112 4.238 4.350 0.001 0.000 0.192 163 E C 2.407 179.002 176.600 -0.009 0.000 0.991 163 E CA 1.030 57.424 56.400 -0.010 0.000 0.799 163 E CB -0.442 29.254 29.700 -0.006 0.000 0.748 163 E HN 0.572 nan 8.360 nan 0.000 0.449 164 G N 1.538 110.333 108.800 -0.008 0.000 2.418 164 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 164 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 164 G C 1.586 176.485 174.900 -0.002 0.000 1.158 164 G CA 0.613 45.710 45.100 -0.004 0.000 0.771 164 G HN 0.157 nan 8.290 nan 0.000 0.545 165 L N 1.458 122.681 121.223 0.000 0.000 2.017 165 L HA 0.126 4.466 4.340 0.001 0.000 0.208 165 L C 3.074 179.946 176.870 0.003 0.000 1.073 165 L CA 2.264 57.109 54.840 0.009 0.000 0.745 165 L CB -0.797 41.266 42.059 0.007 0.000 0.894 165 L HN 0.235 nan 8.230 nan 0.000 0.432 166 A N -0.743 122.073 122.820 -0.007 0.000 1.917 166 A HA -0.325 3.995 4.320 0.001 0.000 0.219 166 A C 2.121 179.688 177.584 -0.028 0.000 1.182 166 A CA 2.155 54.183 52.037 -0.014 0.000 0.633 166 A CB -1.133 17.859 19.000 -0.014 0.000 0.819 166 A HN 0.603 nan 8.150 nan 0.000 0.448 167 D N -0.787 119.596 120.400 -0.029 0.000 2.178 167 D HA -0.101 4.539 4.640 0.001 0.000 0.202 167 D C 1.921 178.179 176.300 -0.071 0.000 0.974 167 D CA 1.461 55.436 54.000 -0.043 0.000 0.841 167 D CB -0.118 40.665 40.800 -0.029 0.000 0.953 167 D HN 0.659 nan 8.370 nan 0.000 0.478 168 E N -0.722 119.445 120.200 -0.055 0.000 2.122 168 E HA -0.055 4.295 4.350 0.001 0.000 0.190 168 E C 2.025 178.516 176.600 -0.180 0.000 0.977 168 E CA 0.994 57.348 56.400 -0.077 0.000 0.820 168 E CB 0.353 30.058 29.700 0.008 0.000 0.770 168 E HN 0.332 nan 8.360 nan 0.000 0.462 169 V N -2.522 117.340 119.914 -0.086 0.000 3.660 169 V HA 0.350 4.471 4.120 0.001 0.000 0.276 169 V C 1.996 178.021 176.094 -0.116 0.000 1.317 169 V CA 0.564 62.849 62.300 -0.026 0.000 1.097 169 V CB 0.263 32.211 31.823 0.209 0.000 0.863 169 V HN 0.130 nan 8.190 nan 0.000 0.438 170 A N 1.721 124.458 122.820 -0.139 0.000 1.903 170 A HA -0.094 4.226 4.320 0.001 0.000 0.219 170 A C 0.681 178.167 177.584 -0.164 0.000 1.191 170 A CA 2.480 54.449 52.037 -0.114 0.000 0.638 170 A CB -2.011 16.933 19.000 -0.092 0.000 0.823 170 A HN 0.633 nan 8.150 nan 0.000 0.451 171 P HA -0.087 nan 4.420 nan 0.000 0.225 171 P C 0.690 177.860 177.300 -0.216 0.000 1.148 171 P CA 0.846 63.754 63.100 -0.320 0.000 0.779 171 P CB -0.185 31.226 31.700 -0.482 0.000 0.780 172 F N -1.976 117.966 119.950 -0.013 0.000 2.797 172 F HA 0.294 4.821 4.527 0.001 0.000 0.302 172 F C 1.712 177.501 175.800 -0.018 0.000 1.130 172 F CA 0.134 58.125 58.000 -0.015 0.000 1.387 172 F CB -0.382 38.607 39.000 -0.018 0.000 1.107 172 F HN -0.040 nan 8.300 nan 0.000 0.577 173 G N 1.683 110.544 108.800 0.102 0.000 2.136 173 G HA2 -0.307 3.654 3.960 0.001 0.000 0.242 173 G HA3 -0.307 3.654 3.960 0.001 0.000 0.242 173 G C 0.082 175.010 174.900 0.046 0.000 0.989 173 G CA -0.262 44.870 45.100 0.054 0.000 0.682 173 G HN 0.337 nan 8.290 nan 0.000 0.522 174 I N 0.477 121.088 120.570 0.068 0.000 2.365 174 I HA 0.339 4.510 4.170 0.001 0.000 0.291 174 I C 0.603 176.724 176.117 0.007 0.000 1.004 174 I CA -0.475 60.849 61.300 0.040 0.000 1.311 174 I CB 1.238 39.286 38.000 0.081 0.000 1.401 174 I HN -0.051 nan 8.210 nan 0.000 0.491 175 K N 4.983 125.372 120.400 -0.019 0.000 2.156 175 K HA 0.622 4.943 4.320 0.001 0.000 0.271 175 K C -1.108 175.471 176.600 -0.035 0.000 0.995 175 K CA -0.598 55.673 56.287 -0.027 0.000 0.890 175 K CB 2.090 34.569 32.500 -0.035 0.000 1.073 175 K HN 0.291 nan 8.250 nan 0.000 0.454 176 V N 4.282 124.181 119.914 -0.025 0.000 2.483 176 V HA 0.331 4.452 4.120 0.001 0.000 0.297 176 V C -1.240 174.842 176.094 -0.019 0.000 1.027 176 V CA -0.914 61.370 62.300 -0.027 0.000 0.855 176 V CB 1.464 33.276 31.823 -0.019 0.000 0.995 176 V HN 0.514 nan 8.190 nan 0.000 0.424 177 L N 6.884 128.094 121.223 -0.021 0.000 2.349 177 L HA 0.676 5.017 4.340 0.001 0.000 0.278 177 L C -0.673 176.199 176.870 0.005 0.000 0.996 177 L CA 0.000 54.840 54.840 0.000 0.000 0.825 177 L CB 1.510 43.575 42.059 0.009 0.000 1.243 177 L HN 0.564 nan 8.230 nan 0.000 0.412 178 I N 5.894 126.473 120.570 0.014 0.000 2.304 178 I HA 0.372 4.542 4.170 0.001 0.000 0.291 178 I C -0.496 175.650 176.117 0.049 0.000 1.018 178 I CA -0.647 60.661 61.300 0.013 0.000 1.260 178 I CB 1.439 39.439 38.000 -0.001 0.000 1.390 178 I HN 0.259 nan 8.210 nan 0.000 0.475 179 V N 6.240 126.197 119.914 0.072 0.000 2.427 179 V HA 0.287 4.408 4.120 0.001 0.000 0.286 179 V C 0.098 176.267 176.094 0.124 0.000 1.034 179 V CA -0.570 61.817 62.300 0.144 0.000 0.893 179 V CB 1.395 33.359 31.823 0.235 0.000 0.982 179 V HN 0.696 nan 8.190 nan 0.000 0.452 180 E N 5.869 126.148 120.200 0.132 0.000 2.916 180 E HA 0.286 4.636 4.350 0.001 0.000 0.217 180 E C -2.672 174.003 176.600 0.125 0.000 1.100 180 E CA -1.580 54.880 56.400 0.101 0.000 0.891 180 E CB 1.534 31.301 29.700 0.111 0.000 1.311 180 E HN 0.519 nan 8.360 nan 0.000 0.421 181 P HA 0.135 nan 4.420 nan 0.000 0.281 181 P C 0.236 177.473 177.300 -0.104 0.000 1.249 181 P CA -0.079 62.934 63.100 -0.146 0.000 0.810 181 P CB 1.677 33.065 31.700 -0.520 0.000 1.008 182 G N 0.913 109.629 108.800 -0.140 0.000 2.829 182 G HA2 0.493 4.453 3.960 0.001 0.000 0.173 182 G HA3 0.493 4.453 3.960 0.001 0.000 0.173 182 G C -0.582 174.144 174.900 -0.290 0.000 1.476 182 G CA -0.476 44.674 45.100 0.083 0.000 1.072 182 G HN 0.622 nan 8.290 nan 0.000 0.577 183 A N -0.712 122.050 122.820 -0.096 0.000 2.354 183 A HA 0.618 4.938 4.320 0.001 0.000 0.281 183 A C -1.142 176.427 177.584 -0.026 0.000 1.174 183 A CA -0.245 51.738 52.037 -0.090 0.000 0.828 183 A CB -0.130 18.902 19.000 0.053 0.000 1.099 183 A HN 0.255 nan 8.150 nan 0.000 0.516 184 F N 1.104 121.053 119.950 -0.002 0.000 2.470 184 F HA 0.482 5.010 4.527 0.001 0.000 0.329 184 F C 1.078 176.885 175.800 0.012 0.000 1.072 184 F CA -1.191 56.794 58.000 -0.026 0.000 0.989 184 F CB 1.205 40.145 39.000 -0.101 0.000 1.193 184 F HN 0.544 nan 8.300 nan 0.000 0.481 185 R N 0.265 120.897 120.500 0.219 0.000 2.623 185 R HA 0.196 4.537 4.340 0.001 0.000 0.271 185 R C 0.666 177.040 176.300 0.122 0.000 1.043 185 R CA 0.604 56.776 56.100 0.120 0.000 1.083 185 R CB 0.434 30.769 30.300 0.059 0.000 0.974 185 R HN 0.812 nan 8.270 nan 0.000 0.436 186 T N -2.245 112.367 114.554 0.097 0.000 3.132 186 T HA 0.045 4.396 4.350 0.001 0.000 0.274 186 T C 1.316 176.050 174.700 0.056 0.000 1.011 186 T CA 0.237 62.401 62.100 0.106 0.000 0.899 186 T CB -0.075 68.863 68.868 0.117 0.000 1.089 186 T HN 0.633 nan 8.240 nan 0.000 0.543 187 N N 1.042 119.748 118.700 0.011 0.000 2.396 187 N HA 0.288 5.029 4.740 0.001 0.000 0.180 187 N C 2.179 177.638 175.510 -0.084 0.000 1.028 187 N CA 1.332 54.368 53.050 -0.024 0.000 0.893 187 N CB -0.646 37.825 38.487 -0.028 0.000 0.967 187 N HN 0.647 nan 8.380 nan 0.000 0.440 188 L N -2.690 118.422 121.223 -0.185 0.000 2.286 188 L HA 0.607 4.948 4.340 0.001 0.000 0.203 188 L C 1.570 178.216 176.870 -0.372 0.000 1.068 188 L CA 0.881 55.469 54.840 -0.421 0.000 0.811 188 L CB -0.870 40.710 42.059 -0.799 0.000 0.989 188 L HN 0.442 nan 8.230 nan 0.000 0.467 189 F N 0.478 120.465 119.950 0.063 0.000 2.698 189 F HA 0.626 5.153 4.527 0.001 0.000 0.304 189 F C 1.319 177.164 175.800 0.075 0.000 1.108 189 F CA -0.681 57.359 58.000 0.068 0.000 1.263 189 F CB -0.300 38.745 39.000 0.075 0.000 1.013 189 F HN 0.450 nan 8.300 nan 0.000 0.532 190 G N 0.799 109.717 108.800 0.197 0.000 2.860 190 G HA2 0.199 4.159 3.960 0.001 0.000 0.553 190 G HA3 0.199 4.159 3.960 0.001 0.000 0.553 190 G C -0.434 174.563 174.900 0.160 0.000 1.439 190 G CA -0.376 44.814 45.100 0.151 0.000 0.879 190 G HN 0.531 nan 8.290 nan 0.000 0.545 191 K N -0.224 120.255 120.400 0.133 0.000 2.208 191 K HA 0.955 5.275 4.320 0.001 0.000 0.247 191 K C 0.987 177.662 176.600 0.125 0.000 0.953 191 K CA 0.602 56.970 56.287 0.135 0.000 0.837 191 K CB 1.431 34.002 32.500 0.119 0.000 1.131 191 K HN 2.310 nan 8.250 nan 0.000 0.431 192 G N -0.179 108.697 108.800 0.126 0.000 2.684 192 G HA2 0.504 4.464 3.960 0.001 0.000 0.255 192 G HA3 0.504 4.464 3.960 0.001 0.000 0.255 192 G C 0.495 175.451 174.900 0.093 0.000 1.219 192 G CA 0.212 45.377 45.100 0.108 0.000 0.901 192 G HN 1.385 nan 8.290 nan 0.000 0.548 193 A N -0.887 121.979 122.820 0.076 0.000 2.425 193 A HA 0.635 4.955 4.320 0.001 0.000 0.242 193 A C 0.528 178.139 177.584 0.045 0.000 1.077 193 A CA 0.613 52.690 52.037 0.066 0.000 0.781 193 A CB 0.324 19.353 19.000 0.047 0.000 1.020 193 A HN 2.086 nan 8.150 nan 0.000 0.494 194 A N 0.616 123.466 122.820 0.049 0.000 2.488 194 A HA 0.593 4.914 4.320 0.001 0.000 0.298 194 A C -1.469 176.078 177.584 -0.062 0.000 1.044 194 A CA -0.338 51.656 52.037 -0.071 0.000 0.693 194 A CB 0.973 19.969 19.000 -0.007 0.000 1.272 194 A HN 1.336 nan 8.150 nan 0.000 0.402 195 Y N 1.669 121.719 120.300 -0.416 0.000 2.350 195 Y HA 0.741 5.292 4.550 0.001 0.000 0.338 195 Y C -1.767 173.801 175.900 -0.554 0.000 0.961 195 Y CA -1.705 56.217 58.100 -0.297 0.000 1.100 195 Y CB 1.292 39.655 38.460 -0.161 0.000 1.179 195 Y HN 0.523 nan 8.280 nan 0.000 0.454 196 F N 3.431 122.936 119.950 -0.742 0.000 2.449 196 F HA 0.470 4.997 4.527 0.001 0.000 0.342 196 F C 0.580 175.847 175.800 -0.889 0.000 1.127 196 F CA -0.764 56.881 58.000 -0.592 0.000 0.975 196 F CB 1.720 40.559 39.000 -0.268 0.000 1.146 196 F HN 0.356 nan 8.300 nan 0.000 0.444 197 S N 1.308 116.737 115.700 -0.451 0.000 2.584 197 S HA 0.021 4.491 4.470 0.001 0.000 0.270 197 S C 0.061 174.612 174.600 -0.082 0.000 1.346 197 S CA -0.684 57.371 58.200 -0.241 0.000 1.018 197 S CB 0.529 63.693 63.200 -0.060 0.000 0.899 197 S HN 0.681 nan 8.310 nan 0.000 0.542 198 E N 0.924 121.116 120.200 -0.014 0.000 2.568 198 E HA -0.088 4.262 4.350 0.001 0.000 0.262 198 E C -0.507 176.121 176.600 0.046 0.000 0.961 198 E CA 0.559 56.975 56.400 0.026 0.000 0.945 198 E CB 0.337 30.067 29.700 0.050 0.000 0.924 198 E HN 0.450 nan 8.360 nan 0.000 0.467 199 E N 3.790 124.023 120.200 0.056 0.000 2.101 199 E HA 0.178 4.528 4.350 0.001 0.000 0.260 199 E C -0.825 175.836 176.600 0.100 0.000 0.897 199 E CA -0.611 55.841 56.400 0.088 0.000 0.744 199 E CB 0.756 30.497 29.700 0.069 0.000 1.140 199 E HN 0.423 nan 8.360 nan 0.000 0.419 200 N N 2.796 121.584 118.700 0.147 0.000 2.463 200 N HA 0.130 4.871 4.740 0.001 0.000 0.270 200 N C -1.768 173.798 175.510 0.093 0.000 1.205 200 N CA -1.588 51.533 53.050 0.118 0.000 0.974 200 N CB 0.780 39.348 38.487 0.135 0.000 1.197 200 N HN 0.172 nan 8.380 nan 0.000 0.504 201 P HA -0.131 nan 4.420 nan 0.000 0.216 201 P C 0.827 178.109 177.300 -0.031 0.000 1.150 201 P CA 1.509 64.616 63.100 0.011 0.000 0.843 201 P CB 0.168 31.869 31.700 0.000 0.000 0.787 202 A N -2.173 120.594 122.820 -0.090 0.000 2.019 202 A HA -0.180 4.140 4.320 0.001 0.000 0.219 202 A C 1.375 178.707 177.584 -0.420 0.000 1.164 202 A CA 1.505 53.374 52.037 -0.280 0.000 0.644 202 A CB -1.372 17.390 19.000 -0.397 0.000 0.805 202 A HN 0.228 nan 8.150 nan 0.000 0.449 203 Y N -2.062 118.265 120.300 0.045 0.000 2.453 203 Y HA 0.439 4.990 4.550 0.002 0.000 0.247 203 Y C 2.364 178.294 175.900 0.049 0.000 1.124 203 Y CA -0.367 57.766 58.100 0.055 0.000 1.243 203 Y CB -0.248 38.254 38.460 0.070 0.000 1.213 203 Y HN 0.247 nan 8.280 nan 0.000 0.523 204 A N 0.543 123.450 122.820 0.144 0.000 1.908 204 A HA -0.275 4.045 4.320 0.001 0.000 0.218 204 A C 2.115 179.747 177.584 0.081 0.000 1.181 204 A CA 2.216 54.312 52.037 0.100 0.000 0.627 204 A CB -0.509 18.527 19.000 0.059 0.000 0.818 204 A HN 0.505 nan 8.150 nan 0.000 0.445 205 E N -0.628 119.610 120.200 0.064 0.000 2.077 205 E HA -0.206 4.144 4.350 0.001 0.000 0.193 205 E C 1.862 178.502 176.600 0.066 0.000 0.989 205 E CA 1.243 57.672 56.400 0.048 0.000 0.800 205 E CB 0.008 29.726 29.700 0.031 0.000 0.746 205 E HN 0.394 nan 8.360 nan 0.000 0.452 206 K N -0.092 120.370 120.400 0.104 0.000 2.098 206 K HA -0.017 4.304 4.320 0.001 0.000 0.203 206 K C 2.114 178.793 176.600 0.131 0.000 1.051 206 K CA 0.708 57.068 56.287 0.122 0.000 0.957 206 K CB -0.005 32.598 32.500 0.172 0.000 0.738 206 K HN 0.104 nan 8.250 nan 0.000 0.447 207 V N 0.545 120.550 119.914 0.151 0.000 2.649 207 V HA -0.049 4.072 4.120 0.001 0.000 0.248 207 V C 2.365 178.525 176.094 0.109 0.000 1.054 207 V CA 1.567 63.953 62.300 0.144 0.000 1.073 207 V CB -0.741 31.171 31.823 0.148 0.000 0.699 207 V HN 0.337 nan 8.190 nan 0.000 0.463 208 G N 1.504 110.353 108.800 0.082 0.000 2.553 208 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 208 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 208 G C -0.201 174.719 174.900 0.033 0.000 1.195 208 G CA 1.420 46.547 45.100 0.045 0.000 0.779 208 G HN 0.494 nan 8.290 nan 0.000 0.577 209 P HA 0.004 nan 4.420 nan 0.000 0.220 209 P C 1.923 179.228 177.300 0.008 0.000 1.148 209 P CA 1.493 64.594 63.100 0.001 0.000 0.803 209 P CB -0.103 31.585 31.700 -0.019 0.000 0.782 210 T N -0.949 113.636 114.554 0.052 0.000 2.812 210 T HA -0.115 4.235 4.350 0.001 0.000 0.264 210 T C 1.860 176.630 174.700 0.117 0.000 1.042 210 T CA 0.944 63.094 62.100 0.084 0.000 1.140 210 T CB -0.419 68.558 68.868 0.181 0.000 0.870 210 T HN 0.128 nan 8.240 nan 0.000 0.445 211 R N 1.001 121.581 120.500 0.133 0.000 2.096 211 R HA -0.150 4.191 4.340 0.001 0.000 0.240 211 R C 2.411 178.746 176.300 0.058 0.000 1.139 211 R CA 1.471 57.658 56.100 0.145 0.000 0.952 211 R CB -0.171 30.139 30.300 0.016 0.000 0.854 211 R HN 0.341 nan 8.270 nan 0.000 0.436 212 Q N 0.566 120.373 119.800 0.013 0.000 2.124 212 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 212 Q C 2.172 178.188 176.000 0.026 0.000 0.977 212 Q CA 0.987 56.787 55.803 -0.005 0.000 0.850 212 Q CB -0.365 28.364 28.738 -0.015 0.000 0.901 212 Q HN 0.402 nan 8.270 nan 0.000 0.429 213 L N 1.376 122.623 121.223 0.040 0.000 2.027 213 L HA -0.108 4.233 4.340 0.001 0.000 0.206 213 L C 2.335 179.264 176.870 0.098 0.000 1.074 213 L CA 1.747 56.619 54.840 0.055 0.000 0.745 213 L CB -0.690 41.385 42.059 0.027 0.000 0.898 213 L HN 0.193 nan 8.230 nan 0.000 0.433 214 V N -2.677 117.317 119.914 0.133 0.000 3.041 214 V HA -0.144 3.977 4.120 0.001 0.000 0.260 214 V C 2.084 178.283 176.094 0.176 0.000 1.105 214 V CA 0.953 63.355 62.300 0.170 0.000 1.125 214 V CB -0.536 31.415 31.823 0.214 0.000 0.730 214 V HN 0.510 nan 8.190 nan 0.000 0.479 215 Q N 1.082 120.966 119.800 0.139 0.000 2.331 215 Q HA 0.397 4.737 4.340 0.001 0.000 0.203 215 Q C 1.279 177.312 176.000 0.055 0.000 0.944 215 Q CA 0.679 56.532 55.803 0.082 0.000 0.892 215 Q CB 0.296 29.013 28.738 -0.035 0.000 0.983 215 Q HN 0.927 nan 8.270 nan 0.000 0.482 223 G N 0.335 109.242 108.800 0.178 0.000 2.400 223 G HA2 0.482 4.442 3.960 0.001 0.000 0.333 223 G HA3 0.482 4.442 3.960 0.001 0.000 0.333 223 G C -1.347 173.593 174.900 0.067 0.000 1.143 223 G CA -0.044 45.204 45.100 0.246 0.000 0.914 223 G HN 0.030 nan 8.290 nan 0.000 0.480 224 D N 2.318 122.651 120.400 -0.112 0.000 2.396 224 D HA 0.256 4.897 4.640 0.001 0.000 0.225 224 D C -1.086 174.960 176.300 -0.424 0.000 1.121 224 D CA -2.150 51.740 54.000 -0.183 0.000 0.853 224 D CB 2.180 42.918 40.800 -0.103 0.000 1.043 224 D HN 0.074 nan 8.370 nan 0.000 0.500 225 P HA -0.115 nan 4.420 nan 0.000 0.218 225 P C 1.093 178.335 177.300 -0.098 0.000 1.149 225 P CA 0.622 63.477 63.100 -0.408 0.000 0.817 225 P CB 0.347 32.047 31.700 -0.001 0.000 0.785 226 A N 1.209 124.010 122.820 -0.032 0.000 1.877 226 A HA -0.189 4.131 4.320 0.001 0.000 0.216 226 A C 2.284 179.854 177.584 -0.023 0.000 1.186 226 A CA 1.796 53.842 52.037 0.015 0.000 0.620 226 A CB -1.122 17.894 19.000 0.026 0.000 0.822 226 A HN 0.142 nan 8.150 nan 0.000 0.443 227 K N -0.343 120.015 120.400 -0.070 0.000 2.097 227 K HA -0.066 4.255 4.320 0.001 0.000 0.206 227 K C 2.284 178.856 176.600 -0.047 0.000 1.049 227 K CA 1.033 57.287 56.287 -0.055 0.000 0.933 227 K CB -0.315 32.149 32.500 -0.060 0.000 0.717 227 K HN 0.461 nan 8.250 nan 0.000 0.442 228 A N 1.658 124.395 122.820 -0.138 0.000 1.877 228 A HA -0.106 4.215 4.320 0.001 0.000 0.216 228 A C 2.405 180.108 177.584 0.198 0.000 1.186 228 A CA 1.803 53.817 52.037 -0.037 0.000 0.620 228 A CB -0.651 18.073 19.000 -0.461 0.000 0.822 228 A HN 0.320 nan 8.150 nan 0.000 0.443 229 A N -0.127 122.803 122.820 0.182 0.000 1.902 229 A HA 0.158 4.479 4.320 0.001 0.000 0.217 229 A C 2.492 180.102 177.584 0.043 0.000 1.181 229 A CA 2.071 54.164 52.037 0.093 0.000 0.623 229 A CB -1.008 17.996 19.000 0.006 0.000 0.818 229 A HN 1.081 nan 8.150 nan 0.000 0.443 230 A N -0.184 122.653 122.820 0.029 0.000 1.933 230 A HA 0.143 4.463 4.320 0.001 0.000 0.218 230 A C 2.460 180.076 177.584 0.054 0.000 1.175 230 A CA 2.073 54.123 52.037 0.023 0.000 0.628 230 A CB -0.886 18.120 19.000 0.012 0.000 0.814 230 A HN 1.036 nan 8.150 nan 0.000 0.444 231 A N -0.169 122.696 122.820 0.075 0.000 1.930 231 A HA -0.011 4.310 4.320 0.001 0.000 0.217 231 A C 2.096 179.748 177.584 0.113 0.000 1.175 231 A CA 1.337 53.429 52.037 0.091 0.000 0.627 231 A CB -0.540 18.522 19.000 0.104 0.000 0.815 231 A HN 0.485 nan 8.150 nan 0.000 0.443 232 I N -0.596 120.059 120.570 0.142 0.000 2.127 232 I HA -0.307 3.863 4.170 0.001 0.000 0.241 232 I C 2.773 178.983 176.117 0.155 0.000 1.075 232 I CA 1.529 62.922 61.300 0.156 0.000 1.334 232 I CB -0.351 37.753 38.000 0.174 0.000 1.040 232 I HN 0.300 nan 8.210 nan 0.000 0.405 233 R N 0.152 120.742 120.500 0.150 0.000 2.091 233 R HA -0.209 4.132 4.340 0.001 0.000 0.238 233 R C 2.291 178.659 176.300 0.114 0.000 1.136 233 R CA 1.359 57.557 56.100 0.163 0.000 0.959 233 R CB -0.659 29.694 30.300 0.089 0.000 0.856 233 R HN 0.255 nan 8.270 nan 0.000 0.437 234 L N 0.904 122.178 121.223 0.084 0.000 2.046 234 L HA -0.099 4.241 4.340 0.001 0.000 0.208 234 L C 2.248 179.158 176.870 0.066 0.000 1.077 234 L CA 1.950 56.830 54.840 0.066 0.000 0.747 234 L CB -0.629 41.463 42.059 0.056 0.000 0.896 234 L HN 0.132 nan 8.230 nan 0.000 0.432 235 A N -0.793 122.072 122.820 0.075 0.000 1.969 235 A HA -0.102 4.219 4.320 0.001 0.000 0.218 235 A C 2.210 179.827 177.584 0.054 0.000 1.169 235 A CA 1.757 53.833 52.037 0.065 0.000 0.635 235 A CB -0.745 18.300 19.000 0.074 0.000 0.810 235 A HN 0.512 nan 8.150 nan 0.000 0.445 236 L N -1.017 120.245 121.223 0.065 0.000 2.240 236 L HA -0.065 4.276 4.340 0.001 0.000 0.211 236 L C 1.955 178.852 176.870 0.044 0.000 1.106 236 L CA 1.249 56.116 54.840 0.045 0.000 0.793 236 L CB -0.351 41.737 42.059 0.048 0.000 0.927 236 L HN 0.308 nan 8.230 nan 0.000 0.446 237 D N -0.564 119.871 120.400 0.059 0.000 2.363 237 D HA -0.059 4.582 4.640 0.001 0.000 0.220 237 D C 0.405 176.727 176.300 0.036 0.000 0.994 237 D CA 0.351 54.381 54.000 0.050 0.000 0.890 237 D CB 0.225 41.059 40.800 0.056 0.000 0.906 237 D HN 0.037 nan 8.370 nan 0.000 0.530 238 T N 0.267 114.841 114.554 0.034 0.000 2.817 238 T HA 0.038 4.388 4.350 0.001 0.000 0.293 238 T C 1.039 175.752 174.700 0.021 0.000 0.964 238 T CA -0.416 61.700 62.100 0.028 0.000 1.085 238 T CB 1.691 70.578 68.868 0.030 0.000 0.921 238 T HN 0.127 nan 8.240 nan 0.000 0.502 239 E N 3.092 123.303 120.200 0.018 0.000 2.068 239 E HA -0.216 4.135 4.350 0.001 0.000 0.207 239 E C 1.040 177.647 176.600 0.010 0.000 1.032 239 E CA 1.701 58.108 56.400 0.013 0.000 0.839 239 E CB 0.014 29.721 29.700 0.012 0.000 0.758 239 E HN 0.631 nan 8.360 nan 0.000 0.457 240 K N 1.327 121.734 120.400 0.012 0.000 2.244 240 K HA 0.221 4.541 4.320 0.001 0.000 0.263 240 K C -0.573 176.036 176.600 0.015 0.000 1.103 240 K CA 0.017 56.310 56.287 0.010 0.000 0.966 240 K CB 0.536 33.042 32.500 0.010 0.000 1.429 240 K HN 0.097 nan 8.250 nan 0.000 0.434 241 T N 5.983 120.545 114.554 0.013 0.000 2.817 241 T HA 0.217 4.567 4.350 0.001 0.000 0.295 241 T C -1.636 173.075 174.700 0.018 0.000 0.958 241 T CA -0.546 61.564 62.100 0.017 0.000 1.157 241 T CB 0.507 69.381 68.868 0.010 0.000 0.898 241 T HN 0.631 nan 8.240 nan 0.000 0.536 242 P HA 0.076 nan 4.420 nan 0.000 0.269 242 P C 0.904 178.219 177.300 0.025 0.000 1.215 242 P CA -0.562 62.554 63.100 0.028 0.000 0.780 242 P CB 0.764 32.488 31.700 0.039 0.000 0.898 243 L N 2.013 123.249 121.223 0.021 0.000 2.083 243 L HA -0.022 4.318 4.340 0.001 0.000 0.209 243 L C 1.029 177.914 176.870 0.025 0.000 1.083 243 L CA 1.726 56.576 54.840 0.017 0.000 0.752 243 L CB -0.330 41.737 42.059 0.012 0.000 0.899 243 L HN 0.364 nan 8.230 nan 0.000 0.433 244 R N -0.625 119.897 120.500 0.037 0.000 2.599 244 R HA 0.546 4.886 4.340 0.001 0.000 0.295 244 R C -1.614 174.726 176.300 0.067 0.000 0.963 244 R CA -0.802 55.328 56.100 0.050 0.000 0.883 244 R CB 1.983 32.315 30.300 0.052 0.000 1.171 244 R HN 0.022 nan 8.270 nan 0.000 0.450 245 L N 2.694 123.968 121.223 0.086 0.000 2.401 245 L HA 0.490 4.830 4.340 0.001 0.000 0.263 245 L C -0.615 176.335 176.870 0.133 0.000 1.004 245 L CA -0.216 54.688 54.840 0.107 0.000 0.881 245 L CB 1.395 43.525 42.059 0.118 0.000 1.219 245 L HN 0.790 nan 8.230 nan 0.000 0.441 246 A N 5.392 128.288 122.820 0.127 0.000 2.511 246 A HA 0.526 4.847 4.320 0.001 0.000 0.242 246 A C -0.590 177.094 177.584 0.166 0.000 1.069 246 A CA 0.197 52.323 52.037 0.148 0.000 0.763 246 A CB -0.002 19.079 19.000 0.136 0.000 1.001 246 A HN 0.721 nan 8.150 nan 0.000 0.498 247 L N 2.142 123.484 121.223 0.198 0.000 2.406 247 L HA 0.671 5.011 4.340 0.001 0.000 0.272 247 L C 0.391 177.411 176.870 0.250 0.000 0.980 247 L CA 0.006 54.998 54.840 0.253 0.000 0.831 247 L CB 1.726 44.026 42.059 0.401 0.000 1.253 247 L HN 1.328 nan 8.230 nan 0.000 0.406 248 G N 1.524 110.452 108.800 0.213 0.000 2.784 248 G HA2 -0.031 3.930 3.960 0.001 0.000 0.686 248 G HA3 -0.031 3.930 3.960 0.001 0.000 0.686 248 G C 0.539 175.489 174.900 0.084 0.000 1.156 248 G CA -0.376 44.828 45.100 0.172 0.000 0.757 248 G HN 0.871 nan 8.290 nan 0.000 0.642 249 G N 0.895 109.720 108.800 0.041 0.000 2.440 249 G HA2 -0.117 3.843 3.960 0.001 0.000 0.218 249 G HA3 -0.117 3.843 3.960 0.001 0.000 0.218 249 G C 1.572 176.424 174.900 -0.079 0.000 1.154 249 G CA 2.044 47.136 45.100 -0.014 0.000 0.767 249 G HN 1.279 nan 8.290 nan 0.000 0.552 250 D N 1.790 122.128 120.400 -0.103 0.000 2.123 250 D HA -0.070 4.570 4.640 0.001 0.000 0.196 250 D C 2.520 178.677 176.300 -0.239 0.000 0.992 250 D CA 1.528 55.375 54.000 -0.256 0.000 0.833 250 D CB -1.009 39.673 40.800 -0.197 0.000 0.954 250 D HN 0.344 nan 8.370 nan 0.000 0.455 251 A N 1.020 123.835 122.820 -0.008 0.000 1.865 251 A HA -0.118 4.203 4.320 0.001 0.000 0.217 251 A C 2.709 180.362 177.584 0.115 0.000 1.191 251 A CA 2.227 54.356 52.037 0.154 0.000 0.623 251 A CB -1.035 18.116 19.000 0.253 0.000 0.826 251 A HN 0.188 nan 8.150 nan 0.000 0.444 252 V N 0.779 120.729 119.914 0.060 0.000 2.282 252 V HA -0.309 3.812 4.120 0.001 0.000 0.249 252 V C 2.239 178.338 176.094 0.008 0.000 1.057 252 V CA 2.478 64.806 62.300 0.047 0.000 1.032 252 V CB -0.937 30.902 31.823 0.028 0.000 0.645 252 V HN 0.518 nan 8.190 nan 0.000 0.447 253 D N -0.518 119.825 120.400 -0.094 0.000 2.097 253 D HA -0.126 4.514 4.640 0.001 0.000 0.195 253 D C 2.013 178.240 176.300 -0.121 0.000 0.989 253 D CA 1.208 55.111 54.000 -0.163 0.000 0.827 253 D CB -0.369 40.246 40.800 -0.308 0.000 0.966 253 D HN 0.387 nan 8.370 nan 0.000 0.456 254 F N 0.935 120.808 119.950 -0.129 0.000 2.091 254 F HA -0.124 4.403 4.527 0.000 0.000 0.299 254 F C 2.451 178.285 175.800 0.057 0.000 1.103 254 F CA 0.756 58.696 58.000 -0.099 0.000 1.228 254 F CB -0.871 37.943 39.000 -0.310 0.000 0.984 254 F HN -0.051 nan 8.300 nan 0.000 0.477 255 L N -0.594 120.793 121.223 0.273 0.000 2.046 255 L HA -0.218 4.123 4.340 0.001 0.000 0.208 255 L C 2.597 179.587 176.870 0.199 0.000 1.077 255 L CA 1.872 56.857 54.840 0.241 0.000 0.747 255 L CB -1.342 40.838 42.059 0.201 0.000 0.896 255 L HN 0.292 nan 8.230 nan 0.000 0.432 256 T N -3.050 111.582 114.554 0.131 0.000 2.821 256 T HA -0.090 4.260 4.350 0.001 0.000 0.267 256 T C 1.972 176.731 174.700 0.099 0.000 1.046 256 T CA 0.975 63.131 62.100 0.093 0.000 1.139 256 T CB -0.938 67.957 68.868 0.047 0.000 0.871 256 T HN 0.377 nan 8.240 nan 0.000 0.454 257 G N 0.646 109.514 108.800 0.113 0.000 2.421 257 G HA2 -0.282 3.678 3.960 0.001 0.000 0.216 257 G HA3 -0.282 3.678 3.960 0.001 0.000 0.216 257 G C 1.574 176.569 174.900 0.157 0.000 1.171 257 G CA 0.901 46.069 45.100 0.114 0.000 0.775 257 G HN 0.673 nan 8.290 nan 0.000 0.543 258 H N 0.548 119.694 119.070 0.126 0.000 2.357 258 H HA 0.059 4.615 4.556 0.000 0.000 0.301 258 H C 2.701 178.084 175.328 0.092 0.000 1.082 258 H CA 1.224 57.346 56.048 0.124 0.000 1.342 258 H CB -0.092 29.764 29.762 0.156 0.000 1.389 258 H HN 0.267 nan 8.280 nan 0.000 0.511 259 L N 0.588 121.890 121.223 0.131 0.000 1.990 259 L HA -0.246 4.094 4.340 0.001 0.000 0.213 259 L C 2.438 179.308 176.870 -0.000 0.000 1.072 259 L CA 1.673 56.544 54.840 0.052 0.000 0.755 259 L CB -0.500 41.611 42.059 0.087 0.000 0.889 259 L HN 0.249 nan 8.230 nan 0.000 0.432 260 D N -0.385 120.027 120.400 0.020 0.000 2.104 260 D HA -0.176 4.464 4.640 0.001 0.000 0.194 260 D C 2.401 178.696 176.300 -0.010 0.000 0.994 260 D CA 1.867 55.873 54.000 0.011 0.000 0.830 260 D CB -0.186 40.627 40.800 0.022 0.000 0.959 260 D HN 0.397 nan 8.370 nan 0.000 0.452 261 S N -0.222 115.460 115.700 -0.030 0.000 2.395 261 S HA -0.060 4.411 4.470 0.001 0.000 0.225 261 S C 2.212 176.767 174.600 -0.076 0.000 1.027 261 S CA 0.611 58.789 58.200 -0.036 0.000 0.965 261 S CB -0.503 62.685 63.200 -0.019 0.000 0.812 261 S HN 0.087 nan 8.310 nan 0.000 0.482 262 V N 2.321 122.131 119.914 -0.174 0.000 2.343 262 V HA -0.098 4.022 4.120 0.001 0.000 0.247 262 V C 2.935 179.001 176.094 -0.047 0.000 1.051 262 V CA 2.115 64.324 62.300 -0.151 0.000 1.036 262 V CB -0.863 30.817 31.823 -0.238 0.000 0.654 262 V HN 0.520 nan 8.190 nan 0.000 0.451 263 R N 0.132 120.614 120.500 -0.030 0.000 2.075 263 R HA -0.110 4.230 4.340 0.001 0.000 0.232 263 R C 2.323 178.635 176.300 0.019 0.000 1.126 263 R CA 1.484 57.586 56.100 0.003 0.000 0.963 263 R CB -0.388 29.917 30.300 0.008 0.000 0.858 263 R HN 0.478 nan 8.270 nan 0.000 0.435 264 A N 0.795 123.626 122.820 0.017 0.000 1.902 264 A HA -0.204 4.117 4.320 0.001 0.000 0.217 264 A C 1.990 179.612 177.584 0.064 0.000 1.181 264 A CA 1.617 53.673 52.037 0.032 0.000 0.623 264 A CB -0.493 18.524 19.000 0.028 0.000 0.818 264 A HN 0.526 nan 8.150 nan 0.000 0.443 265 E N -0.911 119.333 120.200 0.073 0.000 2.107 265 E HA -0.136 4.214 4.350 0.001 0.000 0.191 265 E C 1.890 178.597 176.600 0.179 0.000 0.982 265 E CA 0.854 57.340 56.400 0.143 0.000 0.809 265 E CB -0.124 29.630 29.700 0.090 0.000 0.756 265 E HN 0.429 nan 8.360 nan 0.000 0.459 266 L N 0.764 122.048 121.223 0.101 0.000 2.042 266 L HA -0.179 4.162 4.340 0.001 0.000 0.210 266 L C 2.215 179.153 176.870 0.113 0.000 1.076 266 L CA 1.957 56.857 54.840 0.101 0.000 0.749 266 L CB -0.772 41.320 42.059 0.055 0.000 0.893 266 L HN 0.092 nan 8.230 nan 0.000 0.432 267 T N -1.052 113.550 114.554 0.080 0.000 2.737 267 T HA -0.196 4.154 4.350 0.001 0.000 0.265 267 T C 1.727 176.448 174.700 0.034 0.000 1.038 267 T CA 1.357 63.487 62.100 0.049 0.000 1.144 267 T CB -0.156 68.728 68.868 0.027 0.000 0.866 267 T HN 0.471 nan 8.240 nan 0.000 0.434 268 E N -0.390 119.838 120.200 0.046 0.000 2.097 268 E HA -0.185 4.166 4.350 0.001 0.000 0.196 268 E C 1.156 177.633 176.600 -0.205 0.000 1.000 268 E CA 1.324 57.688 56.400 -0.060 0.000 0.804 268 E CB -0.083 29.627 29.700 0.018 0.000 0.740 268 E HN 0.640 nan 8.360 nan 0.000 0.454 269 W N 0.605 121.905 121.300 -0.000 0.000 3.278 269 W HA 0.208 4.868 4.660 0.000 0.000 0.308 269 W C 1.784 178.304 176.519 0.002 0.000 1.253 269 W CA -0.297 57.048 57.345 0.001 0.000 1.759 269 W CB 0.320 29.781 29.460 0.002 0.000 1.093 269 W HN 0.202 nan 8.180 nan 0.000 0.648 270 E N 1.110 121.386 120.200 0.127 0.000 2.085 270 E HA -0.255 4.095 4.350 0.001 0.000 0.194 270 E C 1.837 178.476 176.600 0.065 0.000 0.994 270 E CA 1.493 57.947 56.400 0.090 0.000 0.801 270 E CB 0.132 29.863 29.700 0.051 0.000 0.743 270 E HN 0.213 nan 8.360 nan 0.000 0.453 271 K N -0.141 120.272 120.400 0.022 0.000 2.063 271 K HA -0.150 4.170 4.320 0.001 0.000 0.208 271 K C 2.142 178.766 176.600 0.040 0.000 1.048 271 K CA 1.449 57.741 56.287 0.009 0.000 0.928 271 K CB -0.056 32.423 32.500 -0.034 0.000 0.713 271 K HN 0.057 nan 8.250 nan 0.000 0.442 272 V N 0.983 120.943 119.914 0.077 0.000 2.295 272 V HA -0.258 3.862 4.120 0.001 0.000 0.246 272 V C 2.140 178.317 176.094 0.140 0.000 1.049 272 V CA 1.901 64.288 62.300 0.146 0.000 1.024 272 V CB -0.414 31.597 31.823 0.312 0.000 0.648 272 V HN 0.281 nan 8.190 nan 0.000 0.447 273 S N -0.295 115.497 115.700 0.154 0.000 2.374 273 S HA -0.242 4.228 4.470 0.001 0.000 0.227 273 S C 2.025 176.669 174.600 0.074 0.000 1.037 273 S CA 1.686 59.951 58.200 0.109 0.000 1.024 273 S CB -0.359 62.906 63.200 0.108 0.000 0.861 273 S HN 0.545 nan 8.310 nan 0.000 0.456 274 R N 0.357 120.895 120.500 0.063 0.000 2.236 274 R HA 0.058 4.398 4.340 0.001 0.000 0.208 274 R C 2.055 178.380 176.300 0.041 0.000 1.036 274 R CA 0.686 56.814 56.100 0.046 0.000 1.001 274 R CB -0.245 30.077 30.300 0.036 0.000 0.896 274 R HN 0.410 nan 8.270 nan 0.000 0.464 275 G N 0.357 109.183 108.800 0.044 0.000 3.088 275 G HA2 -0.107 3.854 3.960 0.001 0.000 0.212 275 G HA3 -0.107 3.854 3.960 0.001 0.000 0.212 275 G C 1.066 175.986 174.900 0.033 0.000 1.173 275 G CA 0.296 45.416 45.100 0.033 0.000 0.779 275 G HN 0.318 nan 8.290 nan 0.000 0.540 276 T N -2.336 112.245 114.554 0.045 0.000 3.107 276 T HA 0.113 4.464 4.350 0.001 0.000 0.249 276 T C 0.180 174.918 174.700 0.063 0.000 1.096 276 T CA -0.453 61.676 62.100 0.049 0.000 1.012 276 T CB 0.204 69.105 68.868 0.055 0.000 0.977 276 T HN -0.028 nan 8.240 nan 0.000 0.527 277 D N 1.886 122.322 120.400 0.059 0.000 2.458 277 D HA 0.242 4.882 4.640 0.001 0.000 0.243 277 D C -0.083 176.278 176.300 0.102 0.000 1.146 277 D CA -0.315 53.737 54.000 0.086 0.000 0.877 277 D CB 0.256 41.096 40.800 0.067 0.000 1.176 277 D HN 0.231 nan 8.370 nan 0.000 0.461 278 F N 0.000 119.956 119.950 0.010 0.000 2.286 278 F HA 0.000 4.527 4.527 0.001 0.000 0.279 278 F CA 0.000 58.005 58.000 0.009 0.000 1.383 278 F CB 0.000 39.005 39.000 0.008 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574