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 3nc2_1_B DATA FIRST_RESID 0 DATA SEQUENCE VPRGSQILCV GLVVLDVISL VDKYPKEDSE IRCLSQRWQR GGNASNSCTV DATA SEQUENCE LSLLGAPCAF MGSMAPGHVA DFLVADFRRR GVDVSQVAWQ SKGDTPSSCC DATA SEQUENCE IINNSNGNRT IVLHDTSLPD VSATDFEKVD LTQFKWIHIE GRNASEQVKM DATA SEQUENCE LQRIDAHNTR QPPEQKIRVS VEVEKPREEL FQLFGYGDVV FVSKDVAKHL DATA SEQUENCE GFQSAEEALR GLYGRVRKGA VLVCAWAEEG ADALGPDGKL LHSDAFPPPR DATA SEQUENCE VVDTLGAGDT FNASVIFSLS QGRSVQEALR FGCQVAGKKC GLQGFDGIV 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.059 176.094 -0.058 0.000 1.182 0 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 0 V CB 0.000 31.775 31.823 -0.081 0.000 1.184 1 P HA 0.232 nan 4.420 nan 0.000 0.266 1 P C -0.032 177.241 177.300 -0.046 0.000 1.195 1 P CA -0.304 62.778 63.100 -0.030 0.000 0.768 1 P CB 0.392 32.086 31.700 -0.010 0.000 0.838 2 R N 1.510 121.984 120.500 -0.043 0.000 2.537 2 R HA 0.361 4.701 4.340 -0.001 0.000 0.280 2 R C 0.669 176.957 176.300 -0.020 0.000 1.058 2 R CA 0.265 56.333 56.100 -0.052 0.000 1.057 2 R CB -0.516 29.763 30.300 -0.036 0.000 0.973 2 R HN 0.719 nan 8.270 nan 0.000 0.438 3 G N 2.096 110.885 108.800 -0.020 0.000 2.246 3 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.273 3 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.273 3 G C 0.422 175.362 174.900 0.066 0.000 1.055 3 G CA 0.493 45.618 45.100 0.043 0.000 0.851 3 G HN 0.924 nan 8.290 nan 0.000 0.500 4 S N -2.203 113.529 115.700 0.053 0.000 2.554 4 S HA 0.349 4.818 4.470 -0.001 0.000 0.227 4 S C 0.691 175.367 174.600 0.126 0.000 1.050 4 S CA 0.414 58.658 58.200 0.074 0.000 0.927 4 S CB 0.498 63.721 63.200 0.039 0.000 0.859 4 S HN 0.570 nan 8.310 nan 0.000 0.494 5 Q N 0.481 120.387 119.800 0.178 0.000 2.226 5 Q HA 0.603 4.942 4.340 -0.001 0.000 0.256 5 Q C -1.237 174.990 176.000 0.379 0.000 0.962 5 Q CA -0.549 55.421 55.803 0.278 0.000 0.887 5 Q CB 2.053 31.006 28.738 0.359 0.000 1.282 5 Q HN 0.395 nan 8.270 nan 0.000 0.449 6 I N 2.505 123.243 120.570 0.279 0.000 2.336 6 I HA 0.217 4.386 4.170 -0.001 0.000 0.292 6 I C -0.869 175.329 176.117 0.135 0.000 0.991 6 I CA -0.682 60.760 61.300 0.237 0.000 1.227 6 I CB 1.080 39.159 38.000 0.133 0.000 1.366 6 I HN 0.307 nan 8.210 nan 0.000 0.466 7 L N 7.823 129.046 121.223 -0.000 0.000 2.307 7 L HA 0.555 4.894 4.340 -0.001 0.000 0.284 7 L C -0.978 175.864 176.870 -0.047 0.000 1.023 7 L CA 0.028 54.732 54.840 -0.227 0.000 0.810 7 L CB 1.187 42.696 42.059 -0.916 0.000 1.231 7 L HN 0.622 nan 8.230 nan 0.000 0.423 8 C N 4.549 123.840 119.300 -0.014 0.000 2.345 8 C HA 0.694 5.153 4.460 -0.001 0.000 0.323 8 C C -0.228 174.711 174.990 -0.085 0.000 1.276 8 C CA -0.986 58.076 59.018 0.074 0.000 1.543 8 C CB 1.125 28.975 27.740 0.183 0.000 2.211 8 C HN 0.579 nan 8.230 nan 0.000 0.493 9 V N 3.904 123.744 119.914 -0.124 0.000 2.370 9 V HA 0.940 5.059 4.120 -0.001 0.000 0.283 9 V C 0.640 176.631 176.094 -0.173 0.000 1.023 9 V CA 0.526 62.670 62.300 -0.260 0.000 0.857 9 V CB 0.820 32.486 31.823 -0.263 0.000 0.985 9 V HN 1.249 nan 8.190 nan 0.000 0.443 10 G N 3.475 112.157 108.800 -0.196 0.000 2.356 10 G HA2 0.400 4.359 3.960 -0.001 0.000 0.281 10 G HA3 0.400 4.359 3.960 -0.001 0.000 0.281 10 G C -1.764 173.215 174.900 0.130 0.000 1.246 10 G CA -0.850 44.245 45.100 -0.008 0.000 0.889 10 G HN 0.625 nan 8.290 nan 0.000 0.486 11 L N 0.559 121.885 121.223 0.171 0.000 2.371 11 L HA 0.772 5.112 4.340 -0.001 0.000 0.272 11 L C 0.073 177.092 176.870 0.248 0.000 1.124 11 L CA -0.422 54.515 54.840 0.161 0.000 0.816 11 L CB 1.427 43.522 42.059 0.061 0.000 1.129 11 L HN 0.725 nan 8.230 nan 0.000 0.448 12 V N 6.078 126.102 119.914 0.184 0.000 2.823 12 V HA 0.831 4.950 4.120 -0.001 0.000 0.312 12 V C -1.354 174.700 176.094 -0.067 0.000 1.072 12 V CA -0.308 61.985 62.300 -0.012 0.000 0.937 12 V CB 2.217 33.946 31.823 -0.158 0.000 1.013 12 V HN 0.750 nan 8.190 nan 0.000 0.430 13 V N 7.028 126.882 119.914 -0.099 0.000 2.891 13 V HA 0.533 4.652 4.120 -0.001 0.000 0.304 13 V C -1.569 174.484 176.094 -0.068 0.000 1.171 13 V CA -0.782 61.458 62.300 -0.099 0.000 0.943 13 V CB 2.087 33.842 31.823 -0.113 0.000 1.037 13 V HN 1.069 nan 8.190 nan 0.000 0.427 14 L N 5.605 126.786 121.223 -0.069 0.000 2.325 14 L HA 0.598 4.937 4.340 -0.001 0.000 0.284 14 L C -0.430 176.345 176.870 -0.157 0.000 1.089 14 L CA 0.400 55.185 54.840 -0.092 0.000 0.836 14 L CB 0.397 42.352 42.059 -0.174 0.000 1.184 14 L HN 0.641 nan 8.230 nan 0.000 0.444 15 D N 4.908 125.240 120.400 -0.113 0.000 2.274 15 D HA 0.279 4.918 4.640 -0.001 0.000 0.239 15 D C -0.604 175.592 176.300 -0.173 0.000 1.104 15 D CA -0.052 53.880 54.000 -0.114 0.000 0.840 15 D CB 2.068 42.841 40.800 -0.045 0.000 1.100 15 D HN 0.324 nan 8.370 nan 0.000 0.477 16 V N 4.137 123.909 119.914 -0.236 0.000 2.370 16 V HA 0.384 4.504 4.120 -0.001 0.000 0.279 16 V C 0.370 176.417 176.094 -0.078 0.000 1.029 16 V CA -0.604 61.554 62.300 -0.237 0.000 0.870 16 V CB 0.997 32.583 31.823 -0.395 0.000 0.984 16 V HN 0.338 nan 8.190 nan 0.000 0.451 17 I N 3.884 124.454 120.570 -0.000 0.000 2.418 17 I HA 0.485 4.654 4.170 -0.001 0.000 0.287 17 I C 0.081 176.219 176.117 0.035 0.000 1.008 17 I CA 0.180 61.487 61.300 0.013 0.000 1.104 17 I CB 1.996 40.004 38.000 0.013 0.000 1.264 17 I HN 0.500 nan 8.210 nan 0.000 0.438 18 S N 6.059 121.775 115.700 0.027 0.000 2.500 18 S HA 0.622 5.091 4.470 -0.001 0.000 0.301 18 S C -0.871 173.746 174.600 0.028 0.000 1.092 18 S CA -0.495 57.724 58.200 0.031 0.000 1.030 18 S CB 1.837 65.053 63.200 0.028 0.000 1.031 18 S HN 0.403 nan 8.310 nan 0.000 0.483 19 L N 5.219 126.457 121.223 0.025 0.000 2.282 19 L HA 0.749 5.088 4.340 -0.001 0.000 0.288 19 L C -0.629 176.255 176.870 0.023 0.000 1.033 19 L CA -0.340 54.514 54.840 0.023 0.000 0.807 19 L CB 1.073 43.141 42.059 0.016 0.000 1.209 19 L HN 0.510 nan 8.230 nan 0.000 0.423 20 V N 1.227 121.159 119.914 0.030 0.000 3.001 20 V HA 0.608 4.727 4.120 -0.001 0.000 0.314 20 V C 0.354 176.466 176.094 0.029 0.000 1.099 20 V CA -0.672 61.645 62.300 0.027 0.000 0.989 20 V CB 1.703 33.545 31.823 0.031 0.000 1.040 20 V HN 0.685 nan 8.190 nan 0.000 0.434 21 D N 1.480 121.893 120.400 0.022 0.000 2.084 21 D HA -0.004 4.635 4.640 -0.001 0.000 0.196 21 D C 0.635 176.955 176.300 0.033 0.000 0.985 21 D CA 2.051 56.063 54.000 0.021 0.000 0.826 21 D CB 0.227 41.035 40.800 0.013 0.000 0.978 21 D HN 0.850 nan 8.370 nan 0.000 0.456 22 K N -1.257 119.167 120.400 0.040 0.000 2.482 22 K HA 0.261 4.581 4.320 -0.001 0.000 0.257 22 K C -0.923 175.738 176.600 0.102 0.000 0.969 22 K CA -0.988 55.339 56.287 0.068 0.000 0.842 22 K CB 1.319 33.849 32.500 0.049 0.000 1.359 22 K HN -0.232 nan 8.250 nan 0.000 0.441 23 Y N 2.307 122.604 120.300 -0.005 0.000 2.620 23 Y HA 0.117 4.667 4.550 -0.000 0.000 0.330 23 Y C -2.157 173.740 175.900 -0.005 0.000 1.186 23 Y CA -1.226 56.871 58.100 -0.006 0.000 1.467 23 Y CB 0.401 38.858 38.460 -0.006 0.000 1.262 23 Y HN 0.472 nan 8.280 nan 0.000 0.550 24 P HA 0.149 nan 4.420 nan 0.000 0.276 24 P C -1.164 175.924 177.300 -0.354 0.000 1.235 24 P CA -0.253 62.633 63.100 -0.357 0.000 0.772 24 P CB 0.541 32.035 31.700 -0.343 0.000 0.871 25 K N 2.029 122.331 120.400 -0.163 0.000 2.326 25 K HA 0.078 4.397 4.320 -0.001 0.000 0.275 25 K C 0.503 177.039 176.600 -0.106 0.000 1.018 25 K CA -0.332 55.895 56.287 -0.100 0.000 0.962 25 K CB 0.622 33.095 32.500 -0.045 0.000 0.953 25 K HN 0.511 nan 8.250 nan 0.000 0.475 26 E N 1.798 121.952 120.200 -0.077 0.000 2.481 26 E HA -0.196 4.153 4.350 -0.001 0.000 0.263 26 E C -0.366 176.206 176.600 -0.048 0.000 0.992 26 E CA 0.434 56.797 56.400 -0.062 0.000 0.938 26 E CB 0.275 29.956 29.700 -0.031 0.000 0.933 26 E HN 0.623 nan 8.360 nan 0.000 0.453 27 D N 1.121 121.493 120.400 -0.046 0.000 3.077 27 D HA -0.180 4.460 4.640 -0.001 0.000 0.212 27 D C -0.880 175.397 176.300 -0.038 0.000 1.125 27 D CA 1.370 55.348 54.000 -0.036 0.000 0.970 27 D CB -1.184 39.601 40.800 -0.025 0.000 1.110 27 D HN 0.410 nan 8.370 nan 0.000 0.419 28 S N -0.784 114.885 115.700 -0.052 0.000 2.690 28 S HA 0.654 5.123 4.470 -0.001 0.000 0.291 28 S C -0.144 174.427 174.600 -0.049 0.000 1.138 28 S CA -0.760 57.411 58.200 -0.049 0.000 1.013 28 S CB 2.539 65.706 63.200 -0.055 0.000 1.053 28 S HN 0.217 nan 8.310 nan 0.000 0.539 29 E N 0.725 120.901 120.200 -0.039 0.000 2.185 29 E HA 0.613 4.963 4.350 -0.001 0.000 0.261 29 E C -0.875 175.705 176.600 -0.032 0.000 0.879 29 E CA -0.753 55.627 56.400 -0.033 0.000 0.756 29 E CB 0.996 30.682 29.700 -0.024 0.000 1.152 29 E HN 0.736 nan 8.360 nan 0.000 0.416 30 I N 0.029 120.578 120.570 -0.034 0.000 2.969 30 I HA 0.601 4.770 4.170 -0.001 0.000 0.307 30 I C -0.933 175.172 176.117 -0.020 0.000 1.149 30 I CA -1.253 60.029 61.300 -0.029 0.000 1.008 30 I CB 2.113 40.089 38.000 -0.040 0.000 1.232 30 I HN 0.253 nan 8.210 nan 0.000 0.435 31 R N 2.421 122.913 120.500 -0.014 0.000 2.368 31 R HA 0.559 4.898 4.340 -0.001 0.000 0.302 31 R C -0.387 175.910 176.300 -0.005 0.000 1.002 31 R CA -0.630 55.465 56.100 -0.008 0.000 0.929 31 R CB 1.271 31.567 30.300 -0.006 0.000 1.073 31 R HN 0.913 nan 8.270 nan 0.000 0.464 32 C N 1.545 120.845 119.300 0.000 0.000 2.500 32 C HA 0.321 4.781 4.460 -0.001 0.000 0.367 32 C C 1.914 176.907 174.990 0.006 0.000 1.283 32 C CA -0.897 58.125 59.018 0.006 0.000 2.456 32 C CB -0.215 27.533 27.740 0.014 0.000 2.457 32 C HN 0.883 nan 8.230 nan 0.000 0.632 33 L N 1.694 122.922 121.223 0.008 0.000 2.044 33 L HA 0.089 4.428 4.340 -0.001 0.000 0.205 33 L C 1.504 178.378 176.870 0.007 0.000 1.075 33 L CA 1.687 56.531 54.840 0.006 0.000 0.747 33 L CB -0.652 41.411 42.059 0.007 0.000 0.903 33 L HN 1.016 nan 8.230 nan 0.000 0.435 34 S N -2.037 113.670 115.700 0.012 0.000 2.638 34 S HA 0.520 4.990 4.470 -0.001 0.000 0.274 34 S C -1.035 173.581 174.600 0.027 0.000 1.157 34 S CA -0.814 57.394 58.200 0.014 0.000 0.826 34 S CB 2.720 65.926 63.200 0.010 0.000 1.139 34 S HN 0.128 nan 8.310 nan 0.000 0.474 35 Q N 0.241 120.063 119.800 0.037 0.000 2.295 35 Q HA 0.464 4.804 4.340 -0.001 0.000 0.268 35 Q C -1.831 174.229 176.000 0.099 0.000 1.010 35 Q CA -0.412 55.435 55.803 0.073 0.000 0.856 35 Q CB 1.913 30.708 28.738 0.094 0.000 1.349 35 Q HN 0.816 nan 8.270 nan 0.000 0.412 36 R N 2.026 122.611 120.500 0.141 0.000 2.670 36 R HA 0.510 4.849 4.340 -0.001 0.000 0.289 36 R C -1.368 175.142 176.300 0.350 0.000 0.965 36 R CA -0.563 55.645 56.100 0.179 0.000 0.899 36 R CB 1.529 31.890 30.300 0.102 0.000 1.173 36 R HN 0.410 nan 8.270 nan 0.000 0.456 37 W N 2.052 123.326 121.300 -0.044 0.000 2.391 37 W HA 0.419 5.078 4.660 -0.002 0.000 0.311 37 W C -0.200 176.373 176.519 0.091 0.000 1.087 37 W CA -0.525 56.753 57.345 -0.113 0.000 1.209 37 W CB 1.212 30.417 29.460 -0.425 0.000 1.273 37 W HN 0.345 nan 8.180 nan 0.000 0.482 38 Q N 1.801 121.754 119.800 0.255 0.000 2.359 38 Q HA 0.388 4.727 4.340 -0.001 0.000 0.274 38 Q C -0.455 175.662 176.000 0.195 0.000 1.074 38 Q CA -1.344 54.596 55.803 0.228 0.000 0.810 38 Q CB 3.290 32.080 28.738 0.087 0.000 1.342 38 Q HN 0.386 nan 8.270 nan 0.000 0.427 39 R N 0.857 121.445 120.500 0.145 0.000 2.401 39 R HA 0.468 4.807 4.340 -0.001 0.000 0.299 39 R C -0.349 175.917 176.300 -0.058 0.000 1.064 39 R CA 0.270 56.357 56.100 -0.022 0.000 1.000 39 R CB 0.296 30.445 30.300 -0.251 0.000 0.973 39 R HN 0.770 nan 8.270 nan 0.000 0.438 40 G N 1.244 110.003 108.800 -0.068 0.000 3.108 40 G HA2 0.687 4.646 3.960 -0.001 0.000 0.268 40 G HA3 0.687 4.646 3.960 -0.001 0.000 0.268 40 G C -0.622 174.251 174.900 -0.044 0.000 1.361 40 G CA -0.579 44.500 45.100 -0.034 0.000 1.047 40 G HN 0.925 nan 8.290 nan 0.000 0.540 41 G N -0.846 107.958 108.800 0.006 0.000 2.784 41 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.686 41 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.686 41 G C 0.261 175.200 174.900 0.065 0.000 1.156 41 G CA 0.249 45.369 45.100 0.033 0.000 0.757 41 G HN 0.708 nan 8.290 nan 0.000 0.642 42 N N 0.559 119.310 118.700 0.086 0.000 2.013 42 N HA -0.030 4.709 4.740 -0.001 0.000 0.195 42 N C 2.908 178.488 175.510 0.117 0.000 1.051 42 N CA 2.958 56.063 53.050 0.093 0.000 0.851 42 N CB -0.441 38.104 38.487 0.096 0.000 1.044 42 N HN 1.244 nan 8.380 nan 0.000 0.422 43 A N -0.126 122.805 122.820 0.185 0.000 1.933 43 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 43 A C 2.363 180.121 177.584 0.291 0.000 1.175 43 A CA 2.056 54.250 52.037 0.262 0.000 0.628 43 A CB -1.036 18.153 19.000 0.315 0.000 0.814 43 A HN 0.345 nan 8.150 nan 0.000 0.444 44 S N 0.205 116.047 115.700 0.237 0.000 2.348 44 S HA -0.211 4.258 4.470 -0.001 0.000 0.221 44 S C 1.999 176.593 174.600 -0.010 0.000 1.033 44 S CA 1.703 59.933 58.200 0.050 0.000 1.010 44 S CB -0.568 62.521 63.200 -0.185 0.000 0.891 44 S HN 0.651 nan 8.310 nan 0.000 0.442 45 N N 1.346 120.044 118.700 -0.003 0.000 2.104 45 N HA -0.030 4.709 4.740 -0.001 0.000 0.190 45 N C 1.978 177.352 175.510 -0.227 0.000 1.024 45 N CA 1.552 54.569 53.050 -0.054 0.000 0.853 45 N CB -0.906 37.643 38.487 0.103 0.000 1.008 45 N HN 0.403 nan 8.380 nan 0.000 0.424 46 S N 0.310 115.937 115.700 -0.122 0.000 2.382 46 S HA -0.095 4.374 4.470 -0.001 0.000 0.228 46 S C 2.322 176.832 174.600 -0.150 0.000 1.027 46 S CA 0.653 58.748 58.200 -0.176 0.000 0.991 46 S CB -0.386 62.722 63.200 -0.152 0.000 0.823 46 S HN 0.429 nan 8.310 nan 0.000 0.469 47 C N 1.538 120.821 119.300 -0.028 0.000 2.413 47 C HA -0.103 4.356 4.460 -0.001 0.000 0.276 47 C C 2.999 177.947 174.990 -0.069 0.000 1.236 47 C CA 1.316 60.349 59.018 0.024 0.000 1.735 47 C CB -1.679 26.184 27.740 0.205 0.000 2.031 47 C HN 0.607 nan 8.230 nan 0.000 0.474 48 T N 0.792 115.261 114.554 -0.142 0.000 2.665 48 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 48 T C 1.776 176.285 174.700 -0.319 0.000 1.035 48 T CA 1.875 63.842 62.100 -0.221 0.000 1.151 48 T CB -0.376 68.311 68.868 -0.300 0.000 0.862 48 T HN 0.382 nan 8.240 nan 0.000 0.438 49 V N 1.574 121.214 119.914 -0.457 0.000 2.295 49 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 49 V C 2.528 178.440 176.094 -0.302 0.000 1.049 49 V CA 1.495 63.542 62.300 -0.422 0.000 1.024 49 V CB -0.811 30.740 31.823 -0.454 0.000 0.648 49 V HN 0.442 nan 8.190 nan 0.000 0.447 50 L N -0.208 120.864 121.223 -0.253 0.000 2.081 50 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 50 L C 2.663 179.401 176.870 -0.220 0.000 1.080 50 L CA 1.794 56.495 54.840 -0.231 0.000 0.754 50 L CB -0.768 41.217 42.059 -0.124 0.000 0.893 50 L HN 0.287 nan 8.230 nan 0.000 0.433 51 S N -0.106 115.504 115.700 -0.150 0.000 2.356 51 S HA -0.097 4.372 4.470 -0.001 0.000 0.223 51 S C 1.946 176.464 174.600 -0.135 0.000 1.032 51 S CA 1.173 59.309 58.200 -0.106 0.000 1.005 51 S CB -0.222 62.941 63.200 -0.060 0.000 0.867 51 S HN 0.286 nan 8.310 nan 0.000 0.449 52 L N 1.027 122.155 121.223 -0.159 0.000 2.131 52 L HA -0.043 4.297 4.340 -0.001 0.000 0.210 52 L C 1.953 178.709 176.870 -0.191 0.000 1.092 52 L CA 0.827 55.582 54.840 -0.143 0.000 0.759 52 L CB -0.469 41.512 42.059 -0.130 0.000 0.903 52 L HN 0.295 nan 8.230 nan 0.000 0.435 53 L N -0.453 120.581 121.223 -0.317 0.000 2.376 53 L HA 0.030 4.369 4.340 -0.001 0.000 0.219 53 L C 1.456 178.015 176.870 -0.517 0.000 1.133 53 L CA 0.772 55.303 54.840 -0.515 0.000 0.816 53 L CB -0.434 41.060 42.059 -0.941 0.000 0.933 53 L HN 0.532 nan 8.230 nan 0.000 0.449 54 G N -0.316 108.299 108.800 -0.307 0.000 2.138 54 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.193 54 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.193 54 G C 0.175 175.054 174.900 -0.035 0.000 0.998 54 G CA -0.148 44.875 45.100 -0.130 0.000 0.668 54 G HN 0.445 nan 8.290 nan 0.000 0.516 55 A N 0.516 123.286 122.820 -0.083 0.000 2.309 55 A HA 0.808 5.127 4.320 -0.001 0.000 0.298 55 A C -2.008 175.610 177.584 0.056 0.000 1.165 55 A CA -1.414 50.678 52.037 0.091 0.000 0.821 55 A CB 0.747 19.852 19.000 0.177 0.000 1.102 55 A HN 0.100 nan 8.150 nan 0.000 0.500 56 P HA 0.338 nan 4.420 nan 0.000 0.271 56 P C -0.442 176.920 177.300 0.102 0.000 1.220 56 P CA -0.018 63.130 63.100 0.080 0.000 0.768 56 P CB 0.278 32.029 31.700 0.086 0.000 0.848 57 C N 1.713 121.068 119.300 0.091 0.000 3.170 57 C HA 0.932 5.391 4.460 -0.001 0.000 0.319 57 C C -1.075 173.981 174.990 0.111 0.000 1.260 57 C CA -0.805 58.277 59.018 0.107 0.000 1.374 57 C CB 1.225 29.004 27.740 0.065 0.000 1.739 57 C HN 0.662 nan 8.230 nan 0.000 0.479 58 A N 1.778 124.673 122.820 0.124 0.000 2.435 58 A HA 0.873 5.192 4.320 -0.001 0.000 0.304 58 A C -1.365 176.262 177.584 0.071 0.000 1.064 58 A CA -0.383 51.718 52.037 0.106 0.000 0.727 58 A CB 1.329 20.455 19.000 0.210 0.000 1.284 58 A HN 1.764 nan 8.150 nan 0.000 0.415 59 F N 2.097 121.944 119.950 -0.171 0.000 2.469 59 F HA 0.736 5.262 4.527 -0.001 0.000 0.332 59 F C -0.312 175.370 175.800 -0.195 0.000 1.103 59 F CA -0.882 56.994 58.000 -0.206 0.000 0.979 59 F CB 1.601 40.349 39.000 -0.420 0.000 1.137 59 F HN 0.561 nan 8.300 nan 0.000 0.463 60 M N 6.408 125.426 119.600 -0.970 0.000 2.134 60 M HA 0.660 5.139 4.480 -0.001 0.000 0.310 60 M C -0.985 174.586 176.300 -1.215 0.000 0.966 60 M CA -0.164 54.620 55.300 -0.859 0.000 0.922 60 M CB 1.070 33.439 32.600 -0.385 0.000 1.537 60 M HN 0.874 nan 8.290 nan 0.000 0.424 61 G N 1.739 109.946 108.800 -0.988 0.000 2.608 61 G HA2 0.507 4.467 3.960 -0.001 0.000 0.291 61 G HA3 0.507 4.467 3.960 -0.001 0.000 0.291 61 G C -1.852 172.933 174.900 -0.191 0.000 1.425 61 G CA -0.582 44.216 45.100 -0.504 0.000 0.787 61 G HN 0.561 nan 8.290 nan 0.000 0.484 62 S N 0.150 115.797 115.700 -0.089 0.000 2.499 62 S HA 0.715 5.184 4.470 -0.001 0.000 0.279 62 S C 0.026 174.561 174.600 -0.108 0.000 1.219 62 S CA -0.191 57.944 58.200 -0.108 0.000 1.062 62 S CB 0.879 64.044 63.200 -0.058 0.000 0.978 62 S HN 0.455 nan 8.310 nan 0.000 0.489 63 M N 2.046 121.505 119.600 -0.234 0.000 2.593 63 M HA 0.615 5.094 4.480 -0.001 0.000 0.290 63 M C -0.966 175.363 176.300 0.048 0.000 1.244 63 M CA -0.760 54.429 55.300 -0.186 0.000 0.857 63 M CB 2.290 34.606 32.600 -0.473 0.000 1.738 63 M HN 0.645 nan 8.290 nan 0.000 0.461 64 A N 2.148 125.088 122.820 0.200 0.000 2.318 64 A HA 0.846 5.166 4.320 -0.001 0.000 0.324 64 A C -2.701 175.136 177.584 0.422 0.000 1.170 64 A CA -1.664 50.561 52.037 0.314 0.000 0.810 64 A CB 0.332 19.436 19.000 0.174 0.000 1.198 64 A HN 0.387 nan 8.150 nan 0.000 0.484 65 P HA 0.370 nan 4.420 nan 0.000 0.263 65 P C 0.606 177.977 177.300 0.118 0.000 1.175 65 P CA 1.415 64.603 63.100 0.147 0.000 0.761 65 P CB 0.662 32.339 31.700 -0.038 0.000 0.794 66 G N 1.376 110.217 108.800 0.069 0.000 2.369 66 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.293 66 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.293 66 G C -0.070 174.853 174.900 0.039 0.000 1.301 66 G CA -0.544 44.587 45.100 0.052 0.000 0.913 66 G HN 0.473 nan 8.290 nan 0.000 0.540 67 H N -1.028 118.119 119.070 0.128 0.000 2.436 67 H HA 0.117 4.673 4.556 -0.001 0.000 0.294 67 H C 2.712 178.162 175.328 0.203 0.000 1.048 67 H CA 1.879 58.020 56.048 0.156 0.000 1.353 67 H CB 0.164 30.009 29.762 0.138 0.000 1.414 67 H HN 0.253 nan 8.280 nan 0.000 0.536 68 V N 0.816 120.886 119.914 0.261 0.000 2.233 68 V HA -0.327 3.792 4.120 -0.001 0.000 0.247 68 V C 2.637 178.890 176.094 0.265 0.000 1.050 68 V CA 1.838 64.262 62.300 0.206 0.000 1.010 68 V CB -1.139 30.738 31.823 0.091 0.000 0.637 68 V HN 0.597 nan 8.190 nan 0.000 0.444 69 A N 0.107 123.076 122.820 0.248 0.000 1.915 69 A HA -0.352 3.968 4.320 -0.001 0.000 0.220 69 A C 1.976 179.749 177.584 0.315 0.000 1.198 69 A CA 2.463 54.685 52.037 0.308 0.000 0.647 69 A CB -0.850 18.433 19.000 0.471 0.000 0.825 69 A HN 0.611 nan 8.150 nan 0.000 0.456 70 D N -1.248 119.309 120.400 0.262 0.000 2.092 70 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 70 D C 1.688 178.135 176.300 0.245 0.000 0.994 70 D CA 1.591 55.718 54.000 0.212 0.000 0.828 70 D CB -0.594 40.282 40.800 0.127 0.000 0.963 70 D HN 0.547 nan 8.370 nan 0.000 0.450 71 F N 1.437 121.494 119.950 0.179 0.000 2.126 71 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 71 F C 2.166 178.040 175.800 0.123 0.000 1.096 71 F CA 1.187 59.293 58.000 0.177 0.000 1.255 71 F CB -0.218 38.945 39.000 0.271 0.000 0.997 71 F HN -0.122 nan 8.300 nan 0.000 0.479 72 L N -0.566 120.803 121.223 0.243 0.000 2.027 72 L HA -0.206 4.133 4.340 -0.001 0.000 0.206 72 L C 2.441 179.342 176.870 0.052 0.000 1.074 72 L CA 1.057 55.928 54.840 0.052 0.000 0.745 72 L CB -1.041 41.087 42.059 0.116 0.000 0.898 72 L HN 0.016 nan 8.230 nan 0.000 0.433 73 V N 0.309 120.348 119.914 0.208 0.000 2.332 73 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 73 V C 2.738 178.913 176.094 0.135 0.000 1.055 73 V CA 1.941 64.398 62.300 0.261 0.000 1.038 73 V CB -0.817 31.172 31.823 0.276 0.000 0.651 73 V HN 0.497 nan 8.190 nan 0.000 0.450 74 A N -0.836 121.996 122.820 0.020 0.000 1.929 74 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 74 A C 2.214 179.724 177.584 -0.123 0.000 1.176 74 A CA 1.681 53.693 52.037 -0.042 0.000 0.628 74 A CB -0.562 18.400 19.000 -0.064 0.000 0.816 74 A HN 0.570 nan 8.150 nan 0.000 0.444 75 D N -0.984 119.242 120.400 -0.290 0.000 2.097 75 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 75 D C 1.754 177.960 176.300 -0.157 0.000 0.989 75 D CA 1.131 54.944 54.000 -0.313 0.000 0.827 75 D CB -0.173 40.318 40.800 -0.515 0.000 0.966 75 D HN 0.469 nan 8.370 nan 0.000 0.456 76 F N 1.158 121.019 119.950 -0.148 0.000 2.063 76 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 76 F C 2.888 178.645 175.800 -0.071 0.000 1.109 76 F CA 1.373 59.303 58.000 -0.116 0.000 1.212 76 F CB 0.005 38.936 39.000 -0.114 0.000 0.973 76 F HN -0.116 nan 8.300 nan 0.000 0.480 77 R N -0.417 120.178 120.500 0.157 0.000 2.092 77 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 77 R C 2.212 178.533 176.300 0.035 0.000 1.119 77 R CA 1.030 57.179 56.100 0.082 0.000 0.970 77 R CB -0.446 29.891 30.300 0.062 0.000 0.864 77 R HN 0.232 nan 8.270 nan 0.000 0.440 78 R N 0.803 121.303 120.500 0.001 0.000 2.154 78 R HA -0.127 4.212 4.340 -0.001 0.000 0.248 78 R C 1.055 177.352 176.300 -0.005 0.000 1.155 78 R CA 1.412 57.500 56.100 -0.019 0.000 0.979 78 R CB 0.137 30.402 30.300 -0.057 0.000 0.869 78 R HN -0.016 nan 8.270 nan 0.000 0.452 79 R N -0.750 119.755 120.500 0.008 0.000 2.426 79 R HA 0.150 4.489 4.340 -0.001 0.000 0.263 79 R C 0.693 177.009 176.300 0.026 0.000 0.961 79 R CA 0.526 56.632 56.100 0.011 0.000 1.086 79 R CB 0.282 30.583 30.300 0.002 0.000 1.186 79 R HN 0.494 nan 8.270 nan 0.000 0.537 80 G N 0.768 109.589 108.800 0.035 0.000 2.168 80 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.257 80 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.257 80 G C 0.170 175.100 174.900 0.049 0.000 0.997 80 G CA 0.448 45.568 45.100 0.033 0.000 0.708 80 G HN 0.174 nan 8.290 nan 0.000 0.520 81 V N 1.007 120.973 119.914 0.086 0.000 2.530 81 V HA 0.330 4.449 4.120 -0.001 0.000 0.282 81 V C 0.657 176.769 176.094 0.031 0.000 1.048 81 V CA -0.674 61.678 62.300 0.087 0.000 0.997 81 V CB 1.715 33.659 31.823 0.202 0.000 0.987 81 V HN 0.384 nan 8.190 nan 0.000 0.477 82 D N 3.996 124.411 120.400 0.024 0.000 2.358 82 D HA 0.086 4.726 4.640 -0.001 0.000 0.258 82 D C 0.685 176.961 176.300 -0.040 0.000 1.223 82 D CA -0.059 53.951 54.000 0.017 0.000 0.886 82 D CB 1.677 42.514 40.800 0.062 0.000 1.120 82 D HN 0.431 nan 8.370 nan 0.000 0.482 83 V N 1.659 121.543 119.914 -0.050 0.000 3.483 83 V HA 0.067 4.186 4.120 -0.001 0.000 0.301 83 V C 1.858 177.965 176.094 0.022 0.000 1.389 83 V CA 0.456 62.699 62.300 -0.094 0.000 1.101 83 V CB -0.362 31.383 31.823 -0.131 0.000 0.971 83 V HN 0.506 nan 8.190 nan 0.000 0.434 84 S N 0.617 116.348 115.700 0.052 0.000 2.493 84 S HA -0.178 4.291 4.470 -0.001 0.000 0.243 84 S C 1.556 176.204 174.600 0.079 0.000 0.991 84 S CA 1.368 59.618 58.200 0.084 0.000 0.957 84 S CB -0.424 62.814 63.200 0.065 0.000 0.756 84 S HN 0.673 nan 8.310 nan 0.000 0.521 85 Q N 0.778 120.603 119.800 0.041 0.000 2.247 85 Q HA 0.376 4.715 4.340 -0.001 0.000 0.204 85 Q C 0.087 176.045 176.000 -0.071 0.000 0.872 85 Q CA -0.143 55.667 55.803 0.012 0.000 0.951 85 Q CB 0.308 29.063 28.738 0.029 0.000 1.099 85 Q HN 0.427 nan 8.270 nan 0.000 0.501 86 V N 2.009 121.862 119.914 -0.102 0.000 2.814 86 V HA -0.016 4.103 4.120 -0.001 0.000 0.307 86 V C 0.519 176.443 176.094 -0.284 0.000 1.089 86 V CA 0.320 62.450 62.300 -0.283 0.000 1.212 86 V CB 0.682 32.200 31.823 -0.508 0.000 0.912 86 V HN 0.285 nan 8.190 nan 0.000 0.497 87 A N 6.434 129.078 122.820 -0.293 0.000 2.621 87 A HA 0.411 4.730 4.320 -0.001 0.000 0.329 87 A C -0.538 176.952 177.584 -0.157 0.000 1.458 87 A CA -0.571 51.379 52.037 -0.145 0.000 1.052 87 A CB -0.312 18.634 19.000 -0.090 0.000 1.142 87 A HN 0.810 nan 8.150 nan 0.000 0.523 88 W N 1.869 123.186 121.300 0.028 0.000 2.251 88 W HA 0.310 4.969 4.660 -0.002 0.000 0.327 88 W C 0.607 177.141 176.519 0.025 0.000 1.361 88 W CA 0.119 57.483 57.345 0.032 0.000 1.234 88 W CB 0.649 30.126 29.460 0.027 0.000 1.212 88 W HN 0.509 nan 8.180 nan 0.000 0.557 89 Q N 1.038 120.988 119.800 0.250 0.000 2.241 89 Q HA 0.282 4.621 4.340 -0.001 0.000 0.262 89 Q C 0.758 176.845 176.000 0.145 0.000 1.014 89 Q CA -0.275 55.617 55.803 0.148 0.000 0.885 89 Q CB 1.719 30.514 28.738 0.095 0.000 1.311 89 Q HN 0.584 nan 8.270 nan 0.000 0.461 90 S N -1.137 114.621 115.700 0.096 0.000 2.512 90 S HA 0.212 4.681 4.470 -0.001 0.000 0.216 90 S C 0.363 175.000 174.600 0.063 0.000 1.006 90 S CA -0.056 58.190 58.200 0.076 0.000 0.915 90 S CB 0.526 63.760 63.200 0.057 0.000 0.824 90 S HN 0.295 nan 8.310 nan 0.000 0.497 91 K N 1.341 121.778 120.400 0.061 0.000 2.328 91 K HA 0.669 4.988 4.320 -0.001 0.000 0.246 91 K C 0.187 176.820 176.600 0.054 0.000 0.955 91 K CA 0.567 56.884 56.287 0.050 0.000 0.817 91 K CB 1.372 33.895 32.500 0.039 0.000 1.208 91 K HN 0.455 nan 8.250 nan 0.000 0.432 92 G N 1.925 110.754 108.800 0.049 0.000 2.746 92 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.685 92 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.685 92 G C -1.410 173.524 174.900 0.057 0.000 1.350 92 G CA -0.607 44.523 45.100 0.049 0.000 0.837 92 G HN 0.590 nan 8.290 nan 0.000 0.564 93 D N 0.467 120.899 120.400 0.052 0.000 2.210 93 D HA 0.525 5.165 4.640 -0.001 0.000 0.249 93 D C 0.876 177.203 176.300 0.046 0.000 1.062 93 D CA 0.190 54.221 54.000 0.052 0.000 0.891 93 D CB 1.130 41.956 40.800 0.044 0.000 1.186 93 D HN 0.454 nan 8.370 nan 0.000 0.432 94 T N 3.118 117.704 114.554 0.053 0.000 2.888 94 T HA 0.194 4.544 4.350 -0.001 0.000 0.301 94 T C -2.160 172.534 174.700 -0.010 0.000 1.001 94 T CA -0.853 61.267 62.100 0.033 0.000 1.147 94 T CB 0.533 69.444 68.868 0.071 0.000 0.931 94 T HN 0.085 nan 8.240 nan 0.000 0.541 95 P HA 0.225 nan 4.420 nan 0.000 0.265 95 P C -0.668 176.578 177.300 -0.090 0.000 1.193 95 P CA -0.035 62.978 63.100 -0.146 0.000 0.765 95 P CB 0.566 32.003 31.700 -0.439 0.000 0.823 96 S N 1.901 117.581 115.700 -0.035 0.000 2.556 96 S HA 0.747 5.217 4.470 -0.001 0.000 0.271 96 S C -1.211 173.370 174.600 -0.032 0.000 1.135 96 S CA -0.425 57.728 58.200 -0.079 0.000 0.858 96 S CB 0.979 64.098 63.200 -0.135 0.000 1.114 96 S HN 0.233 nan 8.310 nan 0.000 0.468 97 S N 1.239 116.892 115.700 -0.077 0.000 2.564 97 S HA 0.685 5.154 4.470 -0.001 0.000 0.274 97 S C -1.431 173.114 174.600 -0.092 0.000 1.124 97 S CA -0.571 57.602 58.200 -0.044 0.000 0.869 97 S CB 1.421 64.625 63.200 0.007 0.000 1.105 97 S HN 0.903 nan 8.310 nan 0.000 0.472 98 C N 1.809 121.070 119.300 -0.065 0.000 2.379 98 C HA 0.791 5.250 4.460 -0.001 0.000 0.323 98 C C 0.163 175.136 174.990 -0.029 0.000 1.262 98 C CA -0.820 58.158 59.018 -0.066 0.000 1.581 98 C CB 0.110 27.811 27.740 -0.065 0.000 2.221 98 C HN 0.930 nan 8.230 nan 0.000 0.497 99 C N 4.969 124.256 119.300 -0.022 0.000 2.441 99 C HA 0.786 5.245 4.460 -0.001 0.000 0.318 99 C C -0.738 174.264 174.990 0.020 0.000 1.222 99 C CA -0.392 58.627 59.018 0.002 0.000 1.474 99 C CB -0.349 27.388 27.740 -0.005 0.000 2.125 99 C HN 0.868 nan 8.230 nan 0.000 0.479 100 I N 7.116 127.715 120.570 0.049 0.000 2.382 100 I HA 0.409 4.578 4.170 -0.001 0.000 0.286 100 I C -0.206 175.951 176.117 0.067 0.000 1.002 100 I CA -0.179 61.164 61.300 0.073 0.000 1.135 100 I CB 1.118 39.202 38.000 0.139 0.000 1.288 100 I HN 0.504 nan 8.210 nan 0.000 0.448 101 I N 5.530 126.127 120.570 0.045 0.000 2.304 101 I HA 0.191 4.361 4.170 -0.001 0.000 0.291 101 I C 0.177 176.319 176.117 0.041 0.000 1.018 101 I CA -0.478 60.840 61.300 0.030 0.000 1.260 101 I CB 0.883 38.892 38.000 0.014 0.000 1.390 101 I HN 0.545 nan 8.210 nan 0.000 0.475 102 N N 6.605 125.329 118.700 0.041 0.000 2.399 102 N HA -0.033 4.706 4.740 -0.001 0.000 0.259 102 N C 0.941 176.466 175.510 0.026 0.000 1.160 102 N CA 0.339 53.418 53.050 0.048 0.000 0.946 102 N CB 0.463 38.976 38.487 0.043 0.000 1.156 102 N HN 0.555 nan 8.380 nan 0.000 0.489 103 N N 2.237 120.953 118.700 0.026 0.000 2.272 103 N HA -0.152 4.588 4.740 -0.001 0.000 0.185 103 N C 0.338 175.855 175.510 0.011 0.000 1.014 103 N CA 1.121 54.180 53.050 0.015 0.000 0.870 103 N CB 0.216 38.712 38.487 0.015 0.000 0.975 103 N HN 0.540 nan 8.380 nan 0.000 0.433 104 S N -0.148 115.561 115.700 0.015 0.000 2.618 104 S HA 0.138 4.608 4.470 -0.001 0.000 0.242 104 S C 0.307 174.911 174.600 0.006 0.000 0.972 104 S CA -0.307 57.899 58.200 0.010 0.000 1.004 104 S CB -0.163 63.045 63.200 0.014 0.000 0.778 104 S HN 0.561 nan 8.310 nan 0.000 0.459 105 N N -1.264 117.437 118.700 0.002 0.000 1.850 105 N HA 0.073 4.813 4.740 -0.001 0.000 0.225 105 N C 0.896 176.399 175.510 -0.011 0.000 1.455 105 N CA 0.351 53.398 53.050 -0.006 0.000 0.689 105 N CB -0.841 37.639 38.487 -0.011 0.000 1.034 105 N HN 0.552 nan 8.380 nan 0.000 0.581 106 G N 0.665 109.460 108.800 -0.007 0.000 2.175 106 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.265 106 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.265 106 G C -0.485 174.404 174.900 -0.018 0.000 0.979 106 G CA 0.424 45.517 45.100 -0.010 0.000 0.663 106 G HN 0.649 nan 8.290 nan 0.000 0.533 107 N N 0.375 119.060 118.700 -0.026 0.000 2.483 107 N HA 0.323 5.063 4.740 -0.001 0.000 0.264 107 N C 0.382 175.868 175.510 -0.039 0.000 1.197 107 N CA 0.046 53.068 53.050 -0.047 0.000 0.927 107 N CB 0.293 38.731 38.487 -0.081 0.000 1.065 107 N HN 0.328 nan 8.380 nan 0.000 0.461 108 R N 1.576 122.050 120.500 -0.043 0.000 2.387 108 R HA 0.317 4.656 4.340 -0.001 0.000 0.314 108 R C -0.763 175.512 176.300 -0.042 0.000 0.958 108 R CA -0.514 55.570 56.100 -0.027 0.000 0.846 108 R CB 1.563 31.851 30.300 -0.020 0.000 1.147 108 R HN 0.409 nan 8.270 nan 0.000 0.447 109 T N 4.237 118.782 114.554 -0.016 0.000 2.797 109 T HA 0.537 4.887 4.350 -0.001 0.000 0.279 109 T C 0.018 174.734 174.700 0.028 0.000 0.991 109 T CA -0.515 61.580 62.100 -0.008 0.000 0.979 109 T CB 1.094 69.974 68.868 0.020 0.000 0.943 109 T HN 0.371 nan 8.240 nan 0.000 0.444 110 I N 2.631 123.207 120.570 0.011 0.000 2.468 110 I HA 0.320 4.490 4.170 -0.001 0.000 0.285 110 I C -0.598 175.518 176.117 -0.001 0.000 1.039 110 I CA -1.166 60.137 61.300 0.005 0.000 1.074 110 I CB 2.104 40.100 38.000 -0.007 0.000 1.228 110 I HN 0.284 nan 8.210 nan 0.000 0.436 111 V N 6.837 126.750 119.914 -0.001 0.000 2.339 111 V HA 0.204 4.323 4.120 -0.001 0.000 0.261 111 V C 0.322 176.402 176.094 -0.024 0.000 1.058 111 V CA -0.432 61.860 62.300 -0.014 0.000 0.897 111 V CB 0.552 32.368 31.823 -0.012 0.000 1.052 111 V HN 0.386 nan 8.190 nan 0.000 0.480 112 L N 4.880 126.076 121.223 -0.045 0.000 2.464 112 L HA 0.300 4.639 4.340 -0.001 0.000 0.264 112 L C 0.805 177.625 176.870 -0.084 0.000 1.199 112 L CA 0.002 54.801 54.840 -0.069 0.000 0.818 112 L CB -0.009 41.965 42.059 -0.140 0.000 1.102 112 L HN 0.856 nan 8.230 nan 0.000 0.473 113 H N -1.449 117.603 119.070 -0.030 0.000 2.913 113 H HA 0.304 4.860 4.556 -0.001 0.000 0.365 113 H C -0.320 174.996 175.328 -0.020 0.000 1.155 113 H CA -0.786 55.245 56.048 -0.029 0.000 1.417 113 H CB -0.085 29.662 29.762 -0.025 0.000 1.386 113 H HN 0.688 nan 8.280 nan 0.000 0.614 114 D N -0.195 120.255 120.400 0.082 0.000 2.414 114 D HA 0.099 4.738 4.640 -0.001 0.000 0.251 114 D C 0.302 176.660 176.300 0.096 0.000 1.252 114 D CA -0.505 53.511 54.000 0.027 0.000 0.999 114 D CB 0.434 41.254 40.800 0.033 0.000 1.093 114 D HN 0.675 nan 8.370 nan 0.000 0.515 115 T N -1.581 112.998 114.554 0.042 0.000 3.313 115 T HA 0.214 4.563 4.350 -0.001 0.000 0.263 115 T C 0.808 175.541 174.700 0.056 0.000 0.983 115 T CA 0.113 62.248 62.100 0.058 0.000 0.963 115 T CB -0.979 67.888 68.868 -0.001 0.000 1.141 115 T HN 0.439 nan 8.240 nan 0.000 0.526 116 S N 0.324 116.063 115.700 0.065 0.000 2.503 116 S HA 0.280 4.749 4.470 -0.001 0.000 0.215 116 S C 0.481 175.108 174.600 0.045 0.000 1.003 116 S CA -0.406 57.822 58.200 0.046 0.000 0.910 116 S CB -0.143 63.082 63.200 0.041 0.000 0.790 116 S HN 0.407 nan 8.310 nan 0.000 0.514 117 L N 3.783 125.037 121.223 0.052 0.000 2.265 117 L HA 0.538 4.877 4.340 -0.001 0.000 0.288 117 L C -2.690 174.196 176.870 0.027 0.000 1.058 117 L CA -2.110 52.752 54.840 0.037 0.000 0.809 117 L CB 0.373 42.449 42.059 0.028 0.000 1.179 117 L HN -0.047 nan 8.230 nan 0.000 0.429 118 P HA 0.062 nan 4.420 nan 0.000 0.265 118 P C -0.660 176.638 177.300 -0.003 0.000 1.193 118 P CA -0.076 63.030 63.100 0.010 0.000 0.765 118 P CB 0.401 32.108 31.700 0.011 0.000 0.823 119 D N 0.624 121.017 120.400 -0.011 0.000 2.352 119 D HA 0.032 4.671 4.640 -0.001 0.000 0.238 119 D C 0.122 176.397 176.300 -0.041 0.000 1.286 119 D CA -0.011 53.971 54.000 -0.030 0.000 0.923 119 D CB 0.724 41.501 40.800 -0.038 0.000 1.146 119 D HN 0.030 nan 8.370 nan 0.000 0.471 120 V N 1.062 120.936 119.914 -0.065 0.000 2.655 120 V HA 0.055 4.174 4.120 -0.001 0.000 0.300 120 V C 0.773 176.836 176.094 -0.052 0.000 1.044 120 V CA 0.037 62.299 62.300 -0.064 0.000 1.095 120 V CB 0.947 32.711 31.823 -0.098 0.000 0.952 120 V HN 0.550 nan 8.190 nan 0.000 0.485 121 S N 3.695 119.382 115.700 -0.021 0.000 2.690 121 S HA 0.670 5.139 4.470 -0.001 0.000 0.291 121 S C 1.120 175.729 174.600 0.014 0.000 1.138 121 S CA -0.166 58.025 58.200 -0.014 0.000 1.013 121 S CB 1.816 65.016 63.200 -0.001 0.000 1.053 121 S HN 0.981 nan 8.310 nan 0.000 0.539 122 A N 1.160 123.981 122.820 0.002 0.000 1.978 122 A HA -0.047 4.272 4.320 -0.001 0.000 0.220 122 A C 2.248 179.885 177.584 0.088 0.000 1.170 122 A CA 2.079 54.140 52.037 0.041 0.000 0.636 122 A CB -1.770 17.232 19.000 0.003 0.000 0.810 122 A HN 1.112 nan 8.150 nan 0.000 0.448 123 T N -2.890 111.694 114.554 0.050 0.000 2.942 123 T HA -0.082 4.267 4.350 -0.001 0.000 0.265 123 T C 1.310 176.038 174.700 0.046 0.000 1.062 123 T CA 1.231 63.356 62.100 0.043 0.000 1.139 123 T CB -0.337 68.545 68.868 0.024 0.000 0.883 123 T HN 0.316 nan 8.240 nan 0.000 0.468 124 D N 0.615 121.046 120.400 0.052 0.000 2.117 124 D HA -0.006 4.633 4.640 -0.001 0.000 0.197 124 D C 1.509 177.851 176.300 0.071 0.000 0.987 124 D CA 0.712 54.741 54.000 0.049 0.000 0.829 124 D CB -0.490 40.333 40.800 0.038 0.000 0.961 124 D HN 0.409 nan 8.370 nan 0.000 0.460 125 F N 1.698 121.618 119.950 -0.050 0.000 2.206 125 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 125 F C 2.148 177.930 175.800 -0.031 0.000 1.090 125 F CA 1.119 59.086 58.000 -0.054 0.000 1.323 125 F CB -0.074 38.881 39.000 -0.075 0.000 1.028 125 F HN -0.120 nan 8.300 nan 0.000 0.492 126 E N 0.166 120.364 120.200 -0.003 0.000 2.147 126 E HA -0.293 4.056 4.350 -0.001 0.000 0.199 126 E C 1.865 178.390 176.600 -0.125 0.000 1.005 126 E CA 1.787 58.148 56.400 -0.066 0.000 0.810 126 E CB -0.164 29.538 29.700 0.003 0.000 0.736 126 E HN 0.430 nan 8.360 nan 0.000 0.460 127 K N 0.175 120.516 120.400 -0.098 0.000 2.504 127 K HA 0.013 4.332 4.320 -0.001 0.000 0.195 127 K C -0.012 176.518 176.600 -0.117 0.000 1.036 127 K CA 0.089 56.328 56.287 -0.080 0.000 0.984 127 K CB 0.430 32.908 32.500 -0.038 0.000 0.788 127 K HN -0.063 nan 8.250 nan 0.000 0.488 128 V N 2.529 122.312 119.914 -0.219 0.000 2.488 128 V HA -0.008 4.111 4.120 -0.001 0.000 0.277 128 V C 0.029 176.004 176.094 -0.199 0.000 1.046 128 V CA -0.794 61.380 62.300 -0.210 0.000 0.986 128 V CB 1.099 32.730 31.823 -0.319 0.000 0.989 128 V HN 0.148 nan 8.190 nan 0.000 0.475 129 D N 4.488 124.814 120.400 -0.124 0.000 2.344 129 D HA 0.139 4.778 4.640 -0.001 0.000 0.253 129 D C 0.949 177.159 176.300 -0.151 0.000 1.255 129 D CA 0.011 53.935 54.000 -0.126 0.000 0.894 129 D CB 1.095 41.831 40.800 -0.107 0.000 1.067 129 D HN 0.471 nan 8.370 nan 0.000 0.492 130 L N 2.909 124.035 121.223 -0.161 0.000 2.362 130 L HA -0.113 4.226 4.340 -0.001 0.000 0.219 130 L C 2.450 179.202 176.870 -0.196 0.000 1.134 130 L CA 1.090 55.856 54.840 -0.123 0.000 0.807 130 L CB -0.706 41.145 42.059 -0.347 0.000 0.927 130 L HN 0.479 nan 8.230 nan 0.000 0.447 131 T N -3.270 111.176 114.554 -0.180 0.000 2.996 131 T HA -0.295 4.054 4.350 -0.001 0.000 0.271 131 T C 1.684 176.281 174.700 -0.171 0.000 1.126 131 T CA 1.283 63.325 62.100 -0.095 0.000 1.103 131 T CB -0.234 68.612 68.868 -0.035 0.000 0.870 131 T HN 0.396 nan 8.240 nan 0.000 0.528 132 Q N -0.510 119.041 119.800 -0.414 0.000 2.311 132 Q HA 0.145 4.484 4.340 -0.001 0.000 0.203 132 Q C -0.624 175.123 176.000 -0.423 0.000 0.954 132 Q CA 0.457 55.925 55.803 -0.558 0.000 0.885 132 Q CB 0.096 28.180 28.738 -1.090 0.000 0.963 132 Q HN 0.582 nan 8.270 nan 0.000 0.471 133 F N 0.153 120.110 119.950 0.012 0.000 2.444 133 F HA 0.252 4.778 4.527 -0.001 0.000 0.342 133 F C 0.719 176.564 175.800 0.073 0.000 1.121 133 F CA -1.076 56.954 58.000 0.049 0.000 0.997 133 F CB 1.546 40.568 39.000 0.038 0.000 1.130 133 F HN -0.086 nan 8.300 nan 0.000 0.454 134 K N 1.290 121.880 120.400 0.317 0.000 2.323 134 K HA 0.071 4.390 4.320 -0.001 0.000 0.197 134 K C -0.142 176.639 176.600 0.302 0.000 1.043 134 K CA 0.385 56.824 56.287 0.253 0.000 0.997 134 K CB 0.945 33.580 32.500 0.225 0.000 0.807 134 K HN 0.503 nan 8.250 nan 0.000 0.497 135 W N 1.326 122.714 121.300 0.145 0.000 3.259 135 W HA 0.483 5.142 4.660 -0.001 0.000 0.331 135 W C -2.054 174.506 176.519 0.069 0.000 1.144 135 W CA -1.304 56.104 57.345 0.105 0.000 1.227 135 W CB 1.361 30.881 29.460 0.099 0.000 1.371 135 W HN -0.158 nan 8.180 nan 0.000 0.491 136 I N 5.081 125.757 120.570 0.176 0.000 2.466 136 I HA 0.170 4.340 4.170 -0.001 0.000 0.289 136 I C -0.918 175.358 176.117 0.265 0.000 1.026 136 I CA -0.802 60.589 61.300 0.152 0.000 1.078 136 I CB 2.396 40.392 38.000 -0.008 0.000 1.249 136 I HN 0.378 nan 8.210 nan 0.000 0.429 137 H N 6.648 125.838 119.070 0.200 0.000 2.529 137 H HA 0.632 5.187 4.556 -0.001 0.000 0.348 137 H C -1.475 173.888 175.328 0.059 0.000 1.079 137 H CA -0.385 55.795 56.048 0.219 0.000 1.198 137 H CB 1.568 31.498 29.762 0.280 0.000 1.521 137 H HN 0.464 nan 8.280 nan 0.000 0.514 138 I N 4.685 124.858 120.570 -0.662 0.000 2.420 138 I HA 0.122 4.291 4.170 -0.001 0.000 0.282 138 I C -0.118 175.698 176.117 -0.501 0.000 1.019 138 I CA -0.592 60.421 61.300 -0.478 0.000 1.130 138 I CB 1.451 39.254 38.000 -0.329 0.000 1.262 138 I HN 0.649 nan 8.210 nan 0.000 0.454 139 E N 6.083 126.104 120.200 -0.298 0.000 2.238 139 E HA 0.106 4.455 4.350 -0.001 0.000 0.264 139 E C 0.490 177.025 176.600 -0.110 0.000 1.136 139 E CA -0.369 55.967 56.400 -0.106 0.000 0.929 139 E CB 0.689 30.398 29.700 0.015 0.000 1.010 139 E HN 0.788 nan 8.360 nan 0.000 0.440 140 G N 4.604 113.345 108.800 -0.100 0.000 2.202 140 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.251 140 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.251 140 G C 0.208 175.064 174.900 -0.074 0.000 1.219 140 G CA -0.103 44.936 45.100 -0.102 0.000 0.943 140 G HN 0.729 nan 8.290 nan 0.000 0.465 141 R N 1.486 121.934 120.500 -0.088 0.000 4.870 141 R HA 0.063 4.402 4.340 -0.001 0.000 0.117 141 R C 0.067 176.322 176.300 -0.075 0.000 0.874 141 R CA -0.240 55.822 56.100 -0.064 0.000 0.913 141 R CB 0.037 30.308 30.300 -0.047 0.000 1.441 141 R HN 0.601 nan 8.270 nan 0.000 0.411 142 N N 1.982 120.631 118.700 -0.085 0.000 2.801 142 N HA 0.224 4.963 4.740 -0.001 0.000 0.235 142 N C 0.229 175.676 175.510 -0.106 0.000 1.069 142 N CA 0.116 53.115 53.050 -0.084 0.000 0.946 142 N CB 1.560 40.005 38.487 -0.071 0.000 1.212 142 N HN 0.282 nan 8.380 nan 0.000 0.509 143 A N 2.561 125.318 122.820 -0.105 0.000 1.883 143 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 143 A C 2.213 179.720 177.584 -0.129 0.000 1.186 143 A CA 2.057 54.021 52.037 -0.121 0.000 0.624 143 A CB -0.955 17.986 19.000 -0.098 0.000 0.822 143 A HN 0.734 nan 8.150 nan 0.000 0.444 144 S N -0.091 115.551 115.700 -0.095 0.000 2.370 144 S HA -0.202 4.267 4.470 -0.001 0.000 0.226 144 S C 1.664 176.200 174.600 -0.106 0.000 1.033 144 S CA 1.446 59.595 58.200 -0.084 0.000 1.011 144 S CB -0.456 62.712 63.200 -0.054 0.000 0.852 144 S HN 0.576 nan 8.310 nan 0.000 0.457 145 E N 1.626 121.762 120.200 -0.106 0.000 2.106 145 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 145 E C 2.345 178.839 176.600 -0.177 0.000 0.984 145 E CA 1.048 57.380 56.400 -0.114 0.000 0.806 145 E CB -0.368 29.277 29.700 -0.093 0.000 0.750 145 E HN 0.745 nan 8.360 nan 0.000 0.458 146 Q N 0.288 119.958 119.800 -0.216 0.000 2.230 146 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 146 Q C 2.319 178.098 176.000 -0.369 0.000 0.963 146 Q CA 0.661 56.282 55.803 -0.303 0.000 0.866 146 Q CB 0.083 28.654 28.738 -0.279 0.000 0.931 146 Q HN 0.070 nan 8.270 nan 0.000 0.452 147 V N 1.555 121.255 119.914 -0.356 0.000 2.343 147 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 147 V C 2.005 177.882 176.094 -0.361 0.000 1.051 147 V CA 1.901 63.897 62.300 -0.507 0.000 1.036 147 V CB -0.393 31.212 31.823 -0.365 0.000 0.654 147 V HN 0.322 nan 8.190 nan 0.000 0.451 148 K N -0.245 120.027 120.400 -0.213 0.000 2.063 148 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 148 K C 2.143 178.674 176.600 -0.115 0.000 1.048 148 K CA 1.788 58.004 56.287 -0.118 0.000 0.928 148 K CB -0.329 32.132 32.500 -0.065 0.000 0.713 148 K HN 0.435 nan 8.250 nan 0.000 0.442 149 M N 0.749 120.214 119.600 -0.225 0.000 2.108 149 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 149 M C 2.189 178.331 176.300 -0.264 0.000 1.066 149 M CA 1.679 56.760 55.300 -0.365 0.000 1.107 149 M CB -0.714 31.297 32.600 -0.983 0.000 1.356 149 M HN 0.066 nan 8.290 nan 0.000 0.406 150 L N 0.059 121.095 121.223 -0.311 0.000 2.046 150 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 150 L C 2.653 179.493 176.870 -0.050 0.000 1.077 150 L CA 1.446 56.158 54.840 -0.213 0.000 0.747 150 L CB -0.754 41.089 42.059 -0.360 0.000 0.896 150 L HN 0.354 nan 8.230 nan 0.000 0.432 151 Q N -0.430 119.339 119.800 -0.051 0.000 2.124 151 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 151 Q C 2.307 178.350 176.000 0.072 0.000 0.977 151 Q CA 1.575 57.407 55.803 0.048 0.000 0.850 151 Q CB -0.224 28.539 28.738 0.042 0.000 0.901 151 Q HN 0.364 nan 8.270 nan 0.000 0.429 152 R N 0.841 121.392 120.500 0.084 0.000 2.083 152 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 152 R C 2.053 178.453 176.300 0.167 0.000 1.137 152 R CA 1.464 57.649 56.100 0.141 0.000 0.951 152 R CB -0.240 30.190 30.300 0.217 0.000 0.851 152 R HN 0.236 nan 8.270 nan 0.000 0.434 153 I N 1.062 121.739 120.570 0.179 0.000 2.226 153 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 153 I C 1.849 178.055 176.117 0.148 0.000 1.100 153 I CA 1.294 62.693 61.300 0.165 0.000 1.374 153 I CB -0.451 37.618 38.000 0.115 0.000 1.057 153 I HN 0.236 nan 8.210 nan 0.000 0.413 154 D N 1.226 121.690 120.400 0.106 0.000 2.106 154 D HA -0.212 4.428 4.640 -0.001 0.000 0.191 154 D C 2.287 178.638 176.300 0.084 0.000 0.997 154 D CA 1.839 55.891 54.000 0.087 0.000 0.834 154 D CB -0.314 40.538 40.800 0.086 0.000 0.956 154 D HN 0.349 nan 8.370 nan 0.000 0.448 155 A N 0.453 123.327 122.820 0.090 0.000 1.884 155 A HA -0.312 4.007 4.320 -0.001 0.000 0.219 155 A C 2.085 179.718 177.584 0.081 0.000 1.197 155 A CA 2.543 54.625 52.037 0.075 0.000 0.637 155 A CB -1.309 17.738 19.000 0.077 0.000 0.827 155 A HN 0.467 nan 8.150 nan 0.000 0.450 156 H N -0.105 118.985 119.070 0.034 0.000 2.319 156 H HA -0.160 4.396 4.556 -0.001 0.000 0.297 156 H C 1.923 177.263 175.328 0.019 0.000 1.097 156 H CA 2.376 58.440 56.048 0.027 0.000 1.285 156 H CB -0.407 29.378 29.762 0.039 0.000 1.368 156 H HN 0.656 nan 8.280 nan 0.000 0.495 157 N N -1.226 117.511 118.700 0.063 0.000 2.244 157 N HA -0.129 4.610 4.740 -0.001 0.000 0.183 157 N C 1.605 177.081 175.510 -0.055 0.000 1.016 157 N CA 1.142 54.193 53.050 0.001 0.000 0.866 157 N CB -0.032 38.490 38.487 0.058 0.000 0.980 157 N HN 0.288 nan 8.380 nan 0.000 0.430 158 T N 0.641 115.174 114.554 -0.034 0.000 2.760 158 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 158 T C 1.461 176.125 174.700 -0.061 0.000 1.047 158 T CA 1.311 63.391 62.100 -0.034 0.000 1.139 158 T CB -0.083 68.776 68.868 -0.015 0.000 0.855 158 T HN 0.321 nan 8.240 nan 0.000 0.471 159 R N 0.026 120.460 120.500 -0.110 0.000 2.362 159 R HA 0.198 4.537 4.340 -0.001 0.000 0.227 159 R C 0.286 176.507 176.300 -0.131 0.000 0.905 159 R CA 0.028 56.059 56.100 -0.115 0.000 1.067 159 R CB 0.398 30.620 30.300 -0.130 0.000 1.078 159 R HN 0.338 nan 8.270 nan 0.000 0.516 160 Q N 1.081 120.794 119.800 -0.145 0.000 2.226 160 Q HA 0.369 4.708 4.340 -0.001 0.000 0.256 160 Q C -2.348 173.617 176.000 -0.057 0.000 0.962 160 Q CA -2.523 53.211 55.803 -0.115 0.000 0.887 160 Q CB 0.953 29.614 28.738 -0.128 0.000 1.282 160 Q HN -0.119 nan 8.270 nan 0.000 0.449 161 P HA 0.004 nan 4.420 nan 0.000 0.271 161 P C -1.936 175.356 177.300 -0.014 0.000 1.233 161 P CA -0.751 62.337 63.100 -0.021 0.000 0.795 161 P CB -0.122 31.570 31.700 -0.013 0.000 0.936 162 P HA 0.021 nan 4.420 nan 0.000 0.245 162 P C 0.244 177.547 177.300 0.004 0.000 1.212 162 P CA 1.128 64.225 63.100 -0.004 0.000 0.774 162 P CB 0.122 31.819 31.700 -0.004 0.000 0.999 163 E N -0.758 119.446 120.200 0.007 0.000 2.558 163 E HA 0.147 4.496 4.350 -0.001 0.000 0.205 163 E C 0.746 177.361 176.600 0.024 0.000 1.006 163 E CA 0.064 56.474 56.400 0.015 0.000 0.961 163 E CB 0.256 29.963 29.700 0.012 0.000 1.044 163 E HN 0.304 nan 8.360 nan 0.000 0.465 164 Q N 0.348 120.163 119.800 0.024 0.000 2.086 164 Q HA 0.164 4.503 4.340 -0.001 0.000 0.220 164 Q C -0.467 175.571 176.000 0.063 0.000 0.792 164 Q CA -0.135 55.695 55.803 0.044 0.000 1.062 164 Q CB 0.810 29.565 28.738 0.029 0.000 1.198 164 Q HN -0.117 nan 8.270 nan 0.000 0.466 165 K N 1.317 121.743 120.400 0.044 0.000 2.218 165 K HA 0.324 4.644 4.320 -0.001 0.000 0.276 165 K C -0.437 176.197 176.600 0.056 0.000 1.022 165 K CA 0.075 56.391 56.287 0.048 0.000 0.946 165 K CB 0.791 33.297 32.500 0.010 0.000 1.000 165 K HN 0.066 nan 8.250 nan 0.000 0.468 166 I N 4.709 125.323 120.570 0.074 0.000 2.315 166 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 166 I C 0.510 176.556 176.117 -0.117 0.000 1.006 166 I CA -0.847 60.473 61.300 0.032 0.000 1.265 166 I CB 1.004 39.054 38.000 0.082 0.000 1.387 166 I HN 0.317 nan 8.210 nan 0.000 0.475 167 R N 4.828 125.158 120.500 -0.283 0.000 2.582 167 R HA 0.531 4.870 4.340 -0.001 0.000 0.271 167 R C -0.677 175.114 176.300 -0.849 0.000 1.078 167 R CA -0.470 55.225 56.100 -0.675 0.000 1.127 167 R CB 1.342 30.917 30.300 -1.209 0.000 1.038 167 R HN 0.337 nan 8.270 nan 0.000 0.500 168 V N 1.184 120.677 119.914 -0.702 0.000 2.709 168 V HA 0.414 4.533 4.120 -0.001 0.000 0.308 168 V C -0.164 175.798 176.094 -0.220 0.000 1.062 168 V CA -0.737 61.312 62.300 -0.418 0.000 0.901 168 V CB 2.103 33.821 31.823 -0.176 0.000 1.003 168 V HN 0.983 nan 8.190 nan 0.000 0.425 169 S N 2.776 118.557 115.700 0.134 0.000 2.599 169 S HA 0.937 5.406 4.470 -0.001 0.000 0.294 169 S C -1.118 173.638 174.600 0.261 0.000 1.094 169 S CA -0.817 57.631 58.200 0.414 0.000 0.931 169 S CB 2.231 66.025 63.200 0.991 0.000 1.093 169 S HN 0.513 nan 8.310 nan 0.000 0.488 170 V N 1.061 121.123 119.914 0.248 0.000 2.808 170 V HA 0.564 4.684 4.120 -0.001 0.000 0.308 170 V C -0.848 175.381 176.094 0.226 0.000 1.099 170 V CA -0.548 61.784 62.300 0.053 0.000 0.920 170 V CB 1.802 33.630 31.823 0.007 0.000 1.014 170 V HN 1.034 nan 8.190 nan 0.000 0.425 171 E N 3.092 123.358 120.200 0.110 0.000 2.176 171 E HA 0.642 4.991 4.350 -0.001 0.000 0.267 171 E C -1.785 174.852 176.600 0.061 0.000 0.893 171 E CA -0.500 56.031 56.400 0.219 0.000 0.761 171 E CB 2.144 32.006 29.700 0.271 0.000 1.133 171 E HN 0.463 nan 8.360 nan 0.000 0.409 172 V N 5.495 125.442 119.914 0.056 0.000 2.293 172 V HA 0.148 4.267 4.120 -0.001 0.000 0.275 172 V C 0.382 176.545 176.094 0.115 0.000 1.021 172 V CA -0.272 62.032 62.300 0.008 0.000 0.815 172 V CB 0.869 32.583 31.823 -0.182 0.000 1.025 172 V HN 0.855 nan 8.190 nan 0.000 0.448 173 E N 3.316 123.577 120.200 0.101 0.000 2.508 173 E HA 0.252 4.601 4.350 -0.001 0.000 0.217 173 E C 0.372 177.023 176.600 0.084 0.000 0.896 173 E CA -0.170 56.295 56.400 0.108 0.000 1.118 173 E CB 0.596 30.351 29.700 0.091 0.000 1.133 173 E HN 0.393 nan 8.360 nan 0.000 0.526 174 K N 2.567 123.006 120.400 0.065 0.000 2.183 174 K HA 0.248 4.568 4.320 -0.001 0.000 0.274 174 K C -2.279 174.356 176.600 0.058 0.000 1.009 174 K CA -2.322 53.979 56.287 0.024 0.000 0.888 174 K CB 1.529 34.023 32.500 -0.010 0.000 1.078 174 K HN 0.026 nan 8.250 nan 0.000 0.459 175 P HA 0.144 nan 4.420 nan 0.000 0.231 175 P C -0.749 176.545 177.300 -0.009 0.000 1.756 175 P CA -0.065 63.068 63.100 0.055 0.000 0.990 175 P CB -0.012 31.489 31.700 -0.333 0.000 1.973 176 R N 0.974 121.397 120.500 -0.128 0.000 2.439 176 R HA 0.183 4.522 4.340 -0.001 0.000 0.310 176 R C 1.379 177.194 176.300 -0.808 0.000 0.955 176 R CA -0.613 55.296 56.100 -0.317 0.000 0.853 176 R CB 1.304 31.482 30.300 -0.203 0.000 1.171 176 R HN 0.057 nan 8.270 nan 0.000 0.449 177 E N 1.956 121.711 120.200 -0.743 0.000 2.114 177 E HA -0.306 4.043 4.350 -0.001 0.000 0.199 177 E C 1.089 177.315 176.600 -0.623 0.000 1.008 177 E CA 1.520 57.390 56.400 -0.884 0.000 0.810 177 E CB 0.309 29.839 29.700 -0.284 0.000 0.739 177 E HN 0.639 nan 8.360 nan 0.000 0.456 178 E N 0.402 120.384 120.200 -0.363 0.000 2.147 178 E HA -0.208 4.141 4.350 -0.001 0.000 0.199 178 E C 2.253 178.737 176.600 -0.193 0.000 1.005 178 E CA 0.897 57.174 56.400 -0.205 0.000 0.810 178 E CB -0.078 29.532 29.700 -0.150 0.000 0.736 178 E HN 0.254 nan 8.360 nan 0.000 0.460 179 L N 0.007 121.055 121.223 -0.292 0.000 2.201 179 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 179 L C 2.173 179.068 176.870 0.041 0.000 1.105 179 L CA 0.404 55.160 54.840 -0.141 0.000 0.775 179 L CB -0.417 41.578 42.059 -0.106 0.000 0.913 179 L HN 0.149 nan 8.230 nan 0.000 0.440 180 F N 1.102 121.102 119.950 0.082 0.000 2.333 180 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 180 F C 2.654 178.640 175.800 0.309 0.000 1.083 180 F CA 0.682 58.856 58.000 0.289 0.000 1.395 180 F CB -1.168 38.071 39.000 0.398 0.000 1.056 180 F HN 0.365 nan 8.300 nan 0.000 0.529 181 Q N 0.273 120.260 119.800 0.312 0.000 2.364 181 Q HA -0.122 4.217 4.340 -0.001 0.000 0.207 181 Q C 1.704 177.888 176.000 0.306 0.000 0.970 181 Q CA 1.229 57.200 55.803 0.280 0.000 0.888 181 Q CB -0.742 28.114 28.738 0.196 0.000 0.951 181 Q HN 0.419 nan 8.270 nan 0.000 0.469 182 L N -0.259 121.053 121.223 0.149 0.000 2.376 182 L HA -0.007 4.332 4.340 -0.001 0.000 0.219 182 L C 1.685 178.636 176.870 0.135 0.000 1.133 182 L CA 0.522 55.433 54.840 0.118 0.000 0.816 182 L CB -0.356 41.650 42.059 -0.089 0.000 0.933 182 L HN 0.135 nan 8.230 nan 0.000 0.449 183 F N 0.372 120.422 119.950 0.167 0.000 2.250 183 F HA -0.164 4.362 4.527 -0.001 0.000 0.301 183 F C 2.437 178.230 175.800 -0.012 0.000 1.077 183 F CA 1.141 59.181 58.000 0.068 0.000 1.348 183 F CB -0.650 38.367 39.000 0.030 0.000 1.040 183 F HN 0.101 nan 8.300 nan 0.000 0.509 184 G N -1.687 107.189 108.800 0.126 0.000 2.679 184 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.212 184 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.212 184 G C -0.154 174.454 174.900 -0.486 0.000 1.137 184 G CA 0.266 45.214 45.100 -0.254 0.000 0.787 184 G HN 0.299 nan 8.290 nan 0.000 0.534 185 Y N -1.157 119.141 120.300 -0.004 0.000 2.562 185 Y HA 0.594 5.143 4.550 -0.001 0.000 0.343 185 Y C 0.610 176.484 175.900 -0.043 0.000 1.025 185 Y CA -0.521 57.559 58.100 -0.034 0.000 1.082 185 Y CB 2.179 40.609 38.460 -0.050 0.000 1.264 185 Y HN 0.321 nan 8.280 nan 0.000 0.478 186 G N 1.519 110.375 108.800 0.094 0.000 2.784 186 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.686 186 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.686 186 G C -0.494 174.389 174.900 -0.028 0.000 1.156 186 G CA -0.534 44.576 45.100 0.017 0.000 0.757 186 G HN 0.634 nan 8.290 nan 0.000 0.642 187 D N -0.795 119.558 120.400 -0.077 0.000 2.183 187 D HA 0.029 4.668 4.640 -0.001 0.000 0.203 187 D C 1.280 177.559 176.300 -0.035 0.000 0.969 187 D CA 1.644 55.596 54.000 -0.080 0.000 0.842 187 D CB 0.435 41.137 40.800 -0.164 0.000 0.957 187 D HN 0.392 nan 8.370 nan 0.000 0.484 188 V N 1.179 121.084 119.914 -0.014 0.000 2.638 188 V HA 0.312 4.431 4.120 -0.001 0.000 0.306 188 V C -0.288 175.755 176.094 -0.084 0.000 1.052 188 V CA -0.799 61.475 62.300 -0.042 0.000 0.885 188 V CB 2.869 34.707 31.823 0.025 0.000 0.999 188 V HN -0.264 nan 8.190 nan 0.000 0.424 189 V N 4.934 124.755 119.914 -0.155 0.000 2.443 189 V HA 0.511 4.630 4.120 -0.001 0.000 0.293 189 V C -0.877 175.169 176.094 -0.079 0.000 1.021 189 V CA -0.473 61.802 62.300 -0.042 0.000 0.848 189 V CB 1.416 33.294 31.823 0.092 0.000 0.998 189 V HN 0.671 nan 8.190 nan 0.000 0.424 190 F N 3.922 124.007 119.950 0.225 0.000 2.405 190 F HA 0.614 5.141 4.527 -0.001 0.000 0.355 190 F C 0.199 176.129 175.800 0.216 0.000 1.121 190 F CA -0.572 57.576 58.000 0.247 0.000 1.112 190 F CB 1.740 40.902 39.000 0.269 0.000 1.126 190 F HN 0.308 nan 8.300 nan 0.000 0.481 191 V N 4.022 124.180 119.914 0.406 0.000 2.555 191 V HA 0.627 4.746 4.120 -0.001 0.000 0.302 191 V C -0.270 175.999 176.094 0.292 0.000 1.038 191 V CA -0.509 61.998 62.300 0.345 0.000 0.887 191 V CB 1.877 33.941 31.823 0.401 0.000 0.991 191 V HN 0.846 nan 8.190 nan 0.000 0.434 192 S N 4.939 120.776 115.700 0.229 0.000 2.632 192 S HA 0.323 4.792 4.470 -0.001 0.000 0.271 192 S C 1.063 175.714 174.600 0.084 0.000 1.260 192 S CA 0.173 58.458 58.200 0.142 0.000 1.010 192 S CB 1.297 64.557 63.200 0.100 0.000 0.965 192 S HN 0.936 nan 8.310 nan 0.000 0.534 193 K N 0.671 121.020 120.400 -0.085 0.000 2.032 193 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 193 K C 1.580 178.033 176.600 -0.244 0.000 1.048 193 K CA 2.119 58.158 56.287 -0.413 0.000 0.927 193 K CB -0.633 31.373 32.500 -0.823 0.000 0.712 193 K HN 0.800 nan 8.250 nan 0.000 0.441 194 D N -0.119 120.223 120.400 -0.097 0.000 2.182 194 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 194 D C 1.716 178.167 176.300 0.252 0.000 0.986 194 D CA 1.073 55.111 54.000 0.064 0.000 0.847 194 D CB 0.170 41.013 40.800 0.072 0.000 0.942 194 D HN 0.098 nan 8.370 nan 0.000 0.467 195 V N 0.327 120.364 119.914 0.205 0.000 2.346 195 V HA -0.082 4.037 4.120 -0.001 0.000 0.244 195 V C 2.551 178.832 176.094 0.313 0.000 1.037 195 V CA 1.441 63.907 62.300 0.276 0.000 1.029 195 V CB -0.771 31.219 31.823 0.279 0.000 0.663 195 V HN 0.348 nan 8.190 nan 0.000 0.454 196 A N 0.148 123.156 122.820 0.312 0.000 1.884 196 A HA -0.331 3.988 4.320 -0.001 0.000 0.219 196 A C 2.230 180.079 177.584 0.441 0.000 1.197 196 A CA 2.505 54.824 52.037 0.470 0.000 0.637 196 A CB -0.602 18.718 19.000 0.533 0.000 0.827 196 A HN 0.551 nan 8.150 nan 0.000 0.450 197 K N -1.559 119.010 120.400 0.282 0.000 2.113 197 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 197 K C 1.924 178.540 176.600 0.026 0.000 1.047 197 K CA 1.886 58.262 56.287 0.148 0.000 0.928 197 K CB -0.362 32.148 32.500 0.016 0.000 0.716 197 K HN 0.713 nan 8.250 nan 0.000 0.446 198 H N 0.285 119.408 119.070 0.088 0.000 2.423 198 H HA 0.018 4.573 4.556 -0.001 0.000 0.297 198 H C 1.521 176.867 175.328 0.030 0.000 1.075 198 H CA 0.959 57.050 56.048 0.070 0.000 1.342 198 H CB 0.046 29.875 29.762 0.113 0.000 1.395 198 H HN 0.048 nan 8.280 nan 0.000 0.530 199 L N -0.886 120.405 121.223 0.114 0.000 2.599 199 L HA 0.155 4.494 4.340 -0.001 0.000 0.230 199 L C 1.306 177.904 176.870 -0.453 0.000 1.141 199 L CA 0.568 55.339 54.840 -0.115 0.000 0.877 199 L CB -0.032 41.996 42.059 -0.052 0.000 1.009 199 L HN 0.523 nan 8.230 nan 0.000 0.447 200 G N -0.207 108.431 108.800 -0.270 0.000 2.132 200 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.234 200 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.234 200 G C -0.012 174.713 174.900 -0.292 0.000 0.989 200 G CA -0.459 44.477 45.100 -0.275 0.000 0.676 200 G HN 0.168 nan 8.290 nan 0.000 0.522 201 F N 0.185 120.193 119.950 0.098 0.000 2.375 201 F HA 0.564 5.091 4.527 -0.001 0.000 0.333 201 F C 1.551 177.462 175.800 0.185 0.000 1.104 201 F CA -0.374 57.689 58.000 0.104 0.000 1.149 201 F CB 1.129 40.197 39.000 0.114 0.000 1.190 201 F HN 0.039 nan 8.300 nan 0.000 0.533 202 Q N 0.507 120.469 119.800 0.271 0.000 2.194 202 Q HA 0.211 4.551 4.340 -0.001 0.000 0.214 202 Q C -0.480 175.485 176.000 -0.058 0.000 0.838 202 Q CA -0.103 55.828 55.803 0.213 0.000 0.972 202 Q CB 0.785 29.587 28.738 0.106 0.000 1.131 202 Q HN 0.723 nan 8.270 nan 0.000 0.498 203 S N -2.588 112.829 115.700 -0.471 0.000 2.587 203 S HA 0.564 5.033 4.470 -0.001 0.000 0.269 203 S C 0.398 174.335 174.600 -1.105 0.000 1.154 203 S CA -0.335 57.106 58.200 -1.265 0.000 0.824 203 S CB 1.014 63.834 63.200 -0.634 0.000 1.118 203 S HN 0.016 nan 8.310 nan 0.000 0.462 204 A N 1.160 123.306 122.820 -1.123 0.000 1.917 204 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 204 A C 2.008 179.469 177.584 -0.205 0.000 1.182 204 A CA 2.062 53.910 52.037 -0.316 0.000 0.633 204 A CB -1.031 17.927 19.000 -0.070 0.000 0.819 204 A HN 0.927 nan 8.150 nan 0.000 0.448 205 E N 0.299 120.355 120.200 -0.240 0.000 2.047 205 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 205 E C 1.859 178.359 176.600 -0.166 0.000 0.987 205 E CA 1.601 57.904 56.400 -0.163 0.000 0.799 205 E CB -0.331 29.277 29.700 -0.153 0.000 0.752 205 E HN 0.746 nan 8.360 nan 0.000 0.449 206 E N 0.321 120.419 120.200 -0.169 0.000 2.058 206 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 206 E C 2.080 178.455 176.600 -0.375 0.000 0.997 206 E CA 1.180 57.513 56.400 -0.112 0.000 0.801 206 E CB -0.170 29.567 29.700 0.061 0.000 0.746 206 E HN 0.351 nan 8.360 nan 0.000 0.450 207 A N 1.411 123.973 122.820 -0.430 0.000 1.845 207 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 207 A C 2.238 179.490 177.584 -0.555 0.000 1.195 207 A CA 1.132 52.710 52.037 -0.765 0.000 0.616 207 A CB -0.768 18.149 19.000 -0.138 0.000 0.832 207 A HN 0.120 nan 8.150 nan 0.000 0.443 208 L N -1.122 119.958 121.223 -0.240 0.000 2.012 208 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 208 L C 2.895 179.688 176.870 -0.128 0.000 1.073 208 L CA 1.386 56.156 54.840 -0.117 0.000 0.748 208 L CB -0.646 41.395 42.059 -0.031 0.000 0.891 208 L HN 0.322 nan 8.230 nan 0.000 0.431 209 R N 0.179 120.583 120.500 -0.158 0.000 2.120 209 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 209 R C 2.161 178.389 176.300 -0.120 0.000 1.123 209 R CA 1.367 57.398 56.100 -0.115 0.000 0.975 209 R CB -1.010 29.232 30.300 -0.098 0.000 0.866 209 R HN 0.426 nan 8.270 nan 0.000 0.446 210 G N -0.308 108.336 108.800 -0.259 0.000 2.623 210 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.214 210 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.214 210 G C 1.353 176.134 174.900 -0.199 0.000 1.138 210 G CA -0.052 44.929 45.100 -0.199 0.000 0.794 210 G HN 0.195 nan 8.290 nan 0.000 0.535 211 L N -1.703 119.344 121.223 -0.293 0.000 2.672 211 L HA 0.295 4.634 4.340 -0.001 0.000 0.236 211 L C 2.090 178.839 176.870 -0.202 0.000 1.092 211 L CA -0.237 54.421 54.840 -0.305 0.000 0.887 211 L CB 0.065 41.857 42.059 -0.445 0.000 1.168 211 L HN 0.153 nan 8.230 nan 0.000 0.502 212 Y N 1.612 121.800 120.300 -0.186 0.000 2.256 212 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 212 Y C 2.246 178.087 175.900 -0.098 0.000 1.155 212 Y CA 1.586 59.616 58.100 -0.117 0.000 1.203 212 Y CB -0.250 38.160 38.460 -0.085 0.000 0.980 212 Y HN 0.135 nan 8.280 nan 0.000 0.530 213 G N -0.050 108.746 108.800 -0.008 0.000 2.499 213 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.221 213 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.221 213 G C 1.720 176.537 174.900 -0.138 0.000 1.109 213 G CA 0.669 45.742 45.100 -0.045 0.000 0.749 213 G HN 0.362 nan 8.290 nan 0.000 0.568 214 R N -0.123 120.254 120.500 -0.205 0.000 2.276 214 R HA 0.133 4.472 4.340 -0.001 0.000 0.196 214 R C 1.044 177.252 176.300 -0.153 0.000 0.961 214 R CA 0.210 56.201 56.100 -0.182 0.000 1.024 214 R CB 0.034 30.162 30.300 -0.286 0.000 0.940 214 R HN 0.424 nan 8.270 nan 0.000 0.480 215 V N 0.304 120.050 119.914 -0.280 0.000 2.904 215 V HA 0.278 4.397 4.120 -0.001 0.000 0.305 215 V C 0.538 176.475 176.094 -0.261 0.000 1.067 215 V CA -1.205 60.940 62.300 -0.260 0.000 1.044 215 V CB 1.104 32.682 31.823 -0.408 0.000 1.050 215 V HN 0.201 nan 8.190 nan 0.000 0.475 216 R N 2.011 122.392 120.500 -0.198 0.000 2.738 216 R HA 0.247 4.586 4.340 -0.001 0.000 0.268 216 R C 0.138 176.351 176.300 -0.145 0.000 1.062 216 R CA -0.621 55.376 56.100 -0.172 0.000 1.158 216 R CB 0.469 30.672 30.300 -0.163 0.000 1.046 216 R HN 0.898 nan 8.270 nan 0.000 0.493 217 K N 0.956 121.298 120.400 -0.096 0.000 2.453 217 K HA 0.001 4.320 4.320 -0.001 0.000 0.280 217 K C 0.513 177.099 176.600 -0.023 0.000 1.045 217 K CA 1.178 57.439 56.287 -0.045 0.000 1.059 217 K CB -0.112 32.373 32.500 -0.026 0.000 0.901 217 K HN 0.902 nan 8.250 nan 0.000 0.475 218 G N 1.983 110.796 108.800 0.021 0.000 2.213 218 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.226 218 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.226 218 G C 0.130 175.056 174.900 0.043 0.000 0.992 218 G CA -0.040 45.081 45.100 0.035 0.000 0.632 218 G HN 0.959 nan 8.290 nan 0.000 0.511 219 A N -0.105 122.720 122.820 0.009 0.000 2.351 219 A HA 0.712 5.031 4.320 -0.001 0.000 0.257 219 A C 0.375 178.019 177.584 0.099 0.000 1.087 219 A CA 0.371 52.408 52.037 -0.000 0.000 0.798 219 A CB 1.087 20.039 19.000 -0.078 0.000 1.033 219 A HN 1.135 nan 8.150 nan 0.000 0.488 220 V N 2.406 122.370 119.914 0.083 0.000 2.398 220 V HA 0.368 4.487 4.120 -0.001 0.000 0.286 220 V C -0.385 175.761 176.094 0.087 0.000 1.026 220 V CA -0.418 61.959 62.300 0.129 0.000 0.868 220 V CB 1.096 32.961 31.823 0.071 0.000 0.982 220 V HN 0.757 nan 8.190 nan 0.000 0.443 221 L N 6.768 128.098 121.223 0.178 0.000 2.307 221 L HA 0.747 5.086 4.340 -0.001 0.000 0.284 221 L C -0.507 176.436 176.870 0.121 0.000 1.023 221 L CA 0.161 55.084 54.840 0.138 0.000 0.810 221 L CB 1.719 43.904 42.059 0.209 0.000 1.231 221 L HN 0.444 nan 8.230 nan 0.000 0.423 222 V N 4.152 124.127 119.914 0.101 0.000 2.656 222 V HA 0.555 4.674 4.120 -0.001 0.000 0.307 222 V C -0.911 175.366 176.094 0.304 0.000 1.051 222 V CA -0.615 61.800 62.300 0.190 0.000 0.893 222 V CB 1.759 33.669 31.823 0.146 0.000 0.999 222 V HN 0.916 nan 8.190 nan 0.000 0.426 223 C N 4.643 124.127 119.300 0.305 0.000 2.607 223 C HA 0.847 5.306 4.460 -0.001 0.000 0.350 223 C C 0.191 175.316 174.990 0.225 0.000 1.101 223 C CA -0.237 58.958 59.018 0.295 0.000 1.282 223 C CB 0.193 28.101 27.740 0.281 0.000 1.825 223 C HN 1.150 nan 8.230 nan 0.000 0.460 224 A N 4.903 127.778 122.820 0.091 0.000 2.306 224 A HA 0.781 5.101 4.320 -0.001 0.000 0.314 224 A C -0.408 177.229 177.584 0.089 0.000 1.164 224 A CA -0.356 51.601 52.037 -0.133 0.000 0.822 224 A CB 0.665 19.245 19.000 -0.701 0.000 1.130 224 A HN 1.057 nan 8.150 nan 0.000 0.496 225 W N 2.179 123.415 121.300 -0.107 0.000 1.187 225 W HA 0.421 5.080 4.660 -0.001 0.000 0.297 225 W C 0.558 177.054 176.519 -0.039 0.000 0.842 225 W CA 0.218 57.543 57.345 -0.034 0.000 2.286 225 W CB 0.401 29.866 29.460 0.009 0.000 1.736 225 W HN 1.354 nan 8.180 nan 0.000 0.507 226 A N 1.113 123.938 122.820 0.008 0.000 5.150 226 A HA -0.431 3.888 4.320 -0.001 0.000 0.324 226 A C 1.308 178.923 177.584 0.051 0.000 1.862 226 A CA 2.513 54.546 52.037 -0.007 0.000 0.710 226 A CB -1.269 17.709 19.000 -0.037 0.000 1.367 226 A HN 0.354 nan 8.150 nan 0.000 0.380 227 E N 0.643 120.889 120.200 0.076 0.000 2.268 227 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 227 E C 1.378 178.038 176.600 0.101 0.000 0.995 227 E CA 1.116 57.562 56.400 0.076 0.000 0.836 227 E CB -0.037 29.704 29.700 0.068 0.000 0.763 227 E HN 0.546 nan 8.360 nan 0.000 0.491 228 E N 0.127 120.429 120.200 0.171 0.000 2.445 228 E HA 0.151 4.500 4.350 -0.001 0.000 0.189 228 E C 0.953 177.664 176.600 0.184 0.000 1.069 228 E CA 0.520 57.026 56.400 0.176 0.000 0.871 228 E CB -0.042 29.775 29.700 0.194 0.000 0.991 228 E HN 0.227 nan 8.360 nan 0.000 0.481 229 G N 1.258 110.121 108.800 0.104 0.000 2.525 229 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.248 229 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.248 229 G C -0.332 174.570 174.900 0.004 0.000 1.238 229 G CA -0.186 44.920 45.100 0.010 0.000 0.926 229 G HN 0.631 nan 8.290 nan 0.000 0.574 230 A N -0.679 122.100 122.820 -0.068 0.000 2.574 230 A HA 0.715 5.034 4.320 -0.001 0.000 0.297 230 A C -1.446 176.185 177.584 0.079 0.000 1.062 230 A CA 0.231 52.281 52.037 0.021 0.000 0.686 230 A CB 1.867 20.863 19.000 -0.005 0.000 1.285 230 A HN 0.911 nan 8.150 nan 0.000 0.403 231 D N 0.093 120.591 120.400 0.164 0.000 2.340 231 D HA 0.788 5.427 4.640 -0.001 0.000 0.240 231 D C -0.139 176.267 176.300 0.176 0.000 1.001 231 D CA 0.253 54.353 54.000 0.167 0.000 0.888 231 D CB 2.031 42.911 40.800 0.133 0.000 1.310 231 D HN 0.902 nan 8.370 nan 0.000 0.474 232 A N 0.713 123.618 122.820 0.141 0.000 2.515 232 A HA 0.790 5.109 4.320 -0.001 0.000 0.296 232 A C -1.814 175.812 177.584 0.070 0.000 1.094 232 A CA -0.643 51.468 52.037 0.123 0.000 0.718 232 A CB 1.412 20.489 19.000 0.129 0.000 1.307 232 A HN 0.418 nan 8.150 nan 0.000 0.408 233 L N 1.031 122.291 121.223 0.062 0.000 2.482 233 L HA 0.745 5.084 4.340 -0.001 0.000 0.269 233 L C 0.127 176.998 176.870 0.002 0.000 0.967 233 L CA 0.372 55.194 54.840 -0.030 0.000 0.851 233 L CB 1.585 43.588 42.059 -0.093 0.000 1.242 233 L HN 1.064 nan 8.230 nan 0.000 0.404 234 G N 3.643 112.410 108.800 -0.055 0.000 2.887 234 G HA2 0.548 4.507 3.960 -0.001 0.000 0.277 234 G HA3 0.548 4.507 3.960 -0.001 0.000 0.277 234 G C -2.251 172.608 174.900 -0.068 0.000 1.346 234 G CA -1.223 43.898 45.100 0.036 0.000 1.058 234 G HN 0.471 nan 8.290 nan 0.000 0.535 235 P HA -0.063 nan 4.420 nan 0.000 0.218 235 P C 0.912 178.193 177.300 -0.031 0.000 1.146 235 P CA 1.491 64.638 63.100 0.078 0.000 0.813 235 P CB 0.119 31.872 31.700 0.088 0.000 0.778 236 D N -1.984 118.387 120.400 -0.048 0.000 2.336 236 D HA 0.082 4.722 4.640 -0.001 0.000 0.229 236 D C 1.471 177.714 176.300 -0.095 0.000 1.061 236 D CA 0.509 54.477 54.000 -0.054 0.000 0.875 236 D CB -1.169 39.613 40.800 -0.030 0.000 0.904 236 D HN 0.189 nan 8.370 nan 0.000 0.525 237 G N 0.445 109.138 108.800 -0.178 0.000 2.196 237 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.268 237 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.268 237 G C 0.342 175.152 174.900 -0.150 0.000 0.975 237 G CA 0.412 45.387 45.100 -0.209 0.000 0.648 237 G HN 0.561 nan 8.290 nan 0.000 0.538 238 K N 0.525 120.862 120.400 -0.106 0.000 2.338 238 K HA 0.411 4.730 4.320 -0.001 0.000 0.290 238 K C 0.369 176.932 176.600 -0.062 0.000 1.069 238 K CA -0.839 55.408 56.287 -0.068 0.000 0.941 238 K CB 0.190 32.667 32.500 -0.038 0.000 1.023 238 K HN 0.177 nan 8.250 nan 0.000 0.477 239 L N 6.898 128.086 121.223 -0.058 0.000 2.530 239 L HA 0.089 4.429 4.340 -0.001 0.000 0.273 239 L C -0.781 176.099 176.870 0.017 0.000 1.141 239 L CA 0.493 55.314 54.840 -0.032 0.000 0.905 239 L CB 0.039 42.073 42.059 -0.042 0.000 1.202 239 L HN 0.503 nan 8.230 nan 0.000 0.473 240 L N 5.095 126.346 121.223 0.047 0.000 2.399 240 L HA 0.532 4.871 4.340 -0.001 0.000 0.265 240 L C -0.543 176.421 176.870 0.156 0.000 1.089 240 L CA -0.803 54.091 54.840 0.089 0.000 0.802 240 L CB 1.326 43.433 42.059 0.079 0.000 1.180 240 L HN 0.660 nan 8.230 nan 0.000 0.454 241 H N 0.391 119.494 119.070 0.055 0.000 3.038 241 H HA 0.517 5.072 4.556 -0.001 0.000 0.362 241 H C -1.481 173.900 175.328 0.088 0.000 1.167 241 H CA -0.435 55.650 56.048 0.062 0.000 1.197 241 H CB 2.073 31.847 29.762 0.021 0.000 1.840 241 H HN 0.524 nan 8.280 nan 0.000 0.540 242 S N 3.343 118.646 115.700 -0.661 0.000 2.536 242 S HA 0.344 4.813 4.470 -0.001 0.000 0.287 242 S C -1.199 172.988 174.600 -0.688 0.000 1.101 242 S CA -0.952 56.992 58.200 -0.426 0.000 0.950 242 S CB 1.138 64.346 63.200 0.012 0.000 1.056 242 S HN 0.684 nan 8.310 nan 0.000 0.481 243 D N 2.620 122.820 120.400 -0.334 0.000 2.357 243 D HA 0.445 5.084 4.640 -0.001 0.000 0.242 243 D C 0.677 176.853 176.300 -0.206 0.000 1.153 243 D CA 0.175 54.067 54.000 -0.180 0.000 0.918 243 D CB 1.195 41.909 40.800 -0.143 0.000 1.181 243 D HN 0.783 nan 8.370 nan 0.000 0.435 244 A N 1.117 123.880 122.820 -0.095 0.000 2.448 244 A HA 0.172 4.492 4.320 -0.001 0.000 0.239 244 A C -0.215 177.275 177.584 -0.156 0.000 1.080 244 A CA 0.179 52.214 52.037 -0.004 0.000 0.779 244 A CB -0.094 18.926 19.000 0.033 0.000 1.026 244 A HN 0.511 nan 8.150 nan 0.000 0.499 245 F N 2.105 122.067 119.950 0.021 0.000 2.438 245 F HA 0.262 4.788 4.527 -0.001 0.000 0.315 245 F C -1.738 174.071 175.800 0.015 0.000 1.258 245 F CA -1.638 56.374 58.000 0.020 0.000 1.180 245 F CB 0.705 39.716 39.000 0.018 0.000 1.412 245 F HN 0.374 nan 8.300 nan 0.000 0.544 246 P HA 0.090 nan 4.420 nan 0.000 0.268 246 P C -2.562 174.786 177.300 0.081 0.000 1.208 246 P CA -0.770 62.378 63.100 0.080 0.000 0.777 246 P CB 0.334 32.059 31.700 0.042 0.000 0.875 247 P HA 0.334 nan 4.420 nan 0.000 0.285 247 P C -1.962 175.358 177.300 0.034 0.000 1.269 247 P CA -1.996 61.133 63.100 0.048 0.000 0.844 247 P CB -0.368 31.353 31.700 0.035 0.000 1.094 248 P HA -0.134 nan 4.420 nan 0.000 0.219 248 P C 0.025 177.336 177.300 0.017 0.000 1.161 248 P CA 1.739 64.852 63.100 0.023 0.000 0.909 248 P CB 0.146 31.858 31.700 0.020 0.000 0.793 249 R N -1.833 118.676 120.500 0.014 0.000 2.673 249 R HA 0.461 4.801 4.340 -0.001 0.000 0.281 249 R C -1.362 174.943 176.300 0.007 0.000 0.991 249 R CA -0.995 55.110 56.100 0.010 0.000 0.896 249 R CB 2.364 32.668 30.300 0.006 0.000 1.201 249 R HN -0.276 nan 8.270 nan 0.000 0.457 250 V N 3.353 123.270 119.914 0.006 0.000 2.455 250 V HA 0.047 4.166 4.120 -0.001 0.000 0.273 250 V C 0.923 177.014 176.094 -0.006 0.000 1.045 250 V CA 0.120 62.421 62.300 0.001 0.000 0.976 250 V CB 1.300 33.124 31.823 0.002 0.000 0.993 250 V HN 0.663 nan 8.190 nan 0.000 0.475 251 V N 2.939 122.846 119.914 -0.012 0.000 2.743 251 V HA 0.229 4.348 4.120 -0.001 0.000 0.237 251 V C 0.302 176.379 176.094 -0.029 0.000 1.113 251 V CA 0.746 63.034 62.300 -0.019 0.000 1.141 251 V CB 0.326 32.136 31.823 -0.023 0.000 0.873 251 V HN 0.947 nan 8.190 nan 0.000 0.486 252 D N -0.551 119.827 120.400 -0.037 0.000 2.616 252 D HA 0.260 4.899 4.640 -0.001 0.000 0.238 252 D C 0.500 176.768 176.300 -0.053 0.000 1.354 252 D CA 0.462 54.429 54.000 -0.055 0.000 0.970 252 D CB 1.719 42.468 40.800 -0.086 0.000 1.369 252 D HN 0.244 nan 8.370 nan 0.000 0.585 253 T N 0.988 115.517 114.554 -0.041 0.000 3.060 253 T HA 0.190 4.539 4.350 -0.001 0.000 0.249 253 T C 1.025 175.707 174.700 -0.029 0.000 1.079 253 T CA -0.279 61.805 62.100 -0.027 0.000 1.013 253 T CB -0.138 68.719 68.868 -0.018 0.000 0.975 253 T HN 0.241 nan 8.240 nan 0.000 0.518 254 L N 2.601 123.793 121.223 -0.051 0.000 2.615 254 L HA 0.396 4.736 4.340 -0.001 0.000 0.271 254 L C 1.448 178.293 176.870 -0.041 0.000 1.183 254 L CA 1.833 56.643 54.840 -0.049 0.000 0.933 254 L CB -0.184 41.829 42.059 -0.077 0.000 1.199 254 L HN 0.597 nan 8.230 nan 0.000 0.487 255 G N 2.430 111.252 108.800 0.036 0.000 2.176 255 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.253 255 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.253 255 G C 1.048 176.061 174.900 0.187 0.000 0.979 255 G CA 0.509 45.699 45.100 0.149 0.000 0.641 255 G HN 1.011 nan 8.290 nan 0.000 0.530 256 A N 0.277 123.159 122.820 0.103 0.000 1.908 256 A HA 0.275 4.594 4.320 -0.001 0.000 0.218 256 A C 2.771 180.415 177.584 0.100 0.000 1.181 256 A CA 2.377 54.473 52.037 0.098 0.000 0.627 256 A CB -0.949 18.078 19.000 0.045 0.000 0.818 256 A HN 1.621 nan 8.150 nan 0.000 0.445 257 G N -0.543 108.300 108.800 0.072 0.000 2.422 257 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 257 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 257 G C 1.084 176.028 174.900 0.075 0.000 1.140 257 G CA 1.098 46.243 45.100 0.075 0.000 0.775 257 G HN 0.501 nan 8.290 nan 0.000 0.545 258 D N 0.286 120.716 120.400 0.050 0.000 2.234 258 D HA -0.045 4.594 4.640 -0.001 0.000 0.205 258 D C 2.570 178.822 176.300 -0.080 0.000 0.962 258 D CA 1.072 55.058 54.000 -0.024 0.000 0.855 258 D CB -0.238 40.569 40.800 0.012 0.000 0.951 258 D HN 0.200 nan 8.370 nan 0.000 0.500 259 T N 0.827 115.379 114.554 -0.003 0.000 2.777 259 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 259 T C 1.697 176.362 174.700 -0.057 0.000 1.040 259 T CA 0.536 62.604 62.100 -0.053 0.000 1.141 259 T CB -0.401 68.500 68.868 0.055 0.000 0.868 259 T HN 0.111 nan 8.240 nan 0.000 0.444 260 F N 3.117 122.997 119.950 -0.116 0.000 2.075 260 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 260 F C 2.036 177.735 175.800 -0.168 0.000 1.113 260 F CA 1.243 59.181 58.000 -0.104 0.000 1.218 260 F CB -0.497 38.479 39.000 -0.040 0.000 0.984 260 F HN 0.025 nan 8.300 nan 0.000 0.472 261 N N 0.903 119.423 118.700 -0.301 0.000 2.069 261 N HA -0.189 4.550 4.740 -0.001 0.000 0.191 261 N C 1.986 177.139 175.510 -0.595 0.000 1.031 261 N CA 1.727 54.314 53.050 -0.773 0.000 0.852 261 N CB -1.014 36.957 38.487 -0.861 0.000 1.018 261 N HN 0.452 nan 8.380 nan 0.000 0.423 262 A N 0.292 122.867 122.820 -0.408 0.000 1.930 262 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 262 A C 2.435 179.900 177.584 -0.198 0.000 1.175 262 A CA 1.586 53.433 52.037 -0.317 0.000 0.627 262 A CB -0.537 18.298 19.000 -0.275 0.000 0.815 262 A HN 0.278 nan 8.150 nan 0.000 0.443 263 S N -0.345 115.243 115.700 -0.187 0.000 2.371 263 S HA -0.098 4.371 4.470 -0.001 0.000 0.224 263 S C 1.889 176.521 174.600 0.054 0.000 1.029 263 S CA 1.277 59.473 58.200 -0.007 0.000 0.978 263 S CB -0.466 62.596 63.200 -0.230 0.000 0.833 263 S HN 0.324 nan 8.310 nan 0.000 0.466 264 V N 2.420 122.212 119.914 -0.203 0.000 2.287 264 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 264 V C 2.122 178.167 176.094 -0.081 0.000 1.053 264 V CA 1.635 63.858 62.300 -0.128 0.000 1.027 264 V CB -0.700 31.020 31.823 -0.171 0.000 0.646 264 V HN 0.433 nan 8.190 nan 0.000 0.447 265 I N -0.875 119.594 120.570 -0.168 0.000 2.163 265 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 265 I C 2.325 178.118 176.117 -0.541 0.000 1.085 265 I CA 2.096 63.080 61.300 -0.526 0.000 1.347 265 I CB -0.444 37.172 38.000 -0.639 0.000 1.044 265 I HN 0.339 nan 8.210 nan 0.000 0.408 266 F N 1.043 120.772 119.950 -0.368 0.000 2.075 266 F HA -0.281 4.245 4.527 -0.001 0.000 0.297 266 F C 2.875 178.549 175.800 -0.210 0.000 1.113 266 F CA 1.958 59.805 58.000 -0.255 0.000 1.218 266 F CB -0.634 38.295 39.000 -0.117 0.000 0.984 266 F HN -0.033 nan 8.300 nan 0.000 0.472 267 S N 0.494 116.075 115.700 -0.199 0.000 2.359 267 S HA -0.234 4.235 4.470 -0.001 0.000 0.223 267 S C 2.201 176.634 174.600 -0.278 0.000 1.039 267 S CA 1.969 59.979 58.200 -0.316 0.000 1.042 267 S CB -0.721 62.410 63.200 -0.114 0.000 0.915 267 S HN 0.446 nan 8.310 nan 0.000 0.439 268 L N 1.518 122.638 121.223 -0.172 0.000 2.042 268 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 268 L C 2.840 179.687 176.870 -0.038 0.000 1.076 268 L CA 1.593 56.405 54.840 -0.048 0.000 0.749 268 L CB -0.780 41.341 42.059 0.104 0.000 0.893 268 L HN 0.527 nan 8.230 nan 0.000 0.432 269 S N -1.083 114.497 115.700 -0.200 0.000 2.447 269 S HA -0.167 4.302 4.470 -0.001 0.000 0.233 269 S C 1.711 176.213 174.600 -0.164 0.000 1.006 269 S CA 0.640 58.799 58.200 -0.069 0.000 0.957 269 S CB -0.209 62.899 63.200 -0.153 0.000 0.773 269 S HN 0.418 nan 8.310 nan 0.000 0.507 270 Q N 0.742 120.332 119.800 -0.350 0.000 2.415 270 Q HA 0.245 4.584 4.340 -0.001 0.000 0.206 270 Q C 1.392 177.287 176.000 -0.175 0.000 0.946 270 Q CA 0.600 56.208 55.803 -0.324 0.000 0.951 270 Q CB -0.244 28.189 28.738 -0.509 0.000 1.026 270 Q HN 0.824 nan 8.270 nan 0.000 0.510 271 G N 1.660 110.400 108.800 -0.100 0.000 2.143 271 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.248 271 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.248 271 G C 0.155 175.022 174.900 -0.055 0.000 0.991 271 G CA -0.030 45.041 45.100 -0.047 0.000 0.689 271 G HN 0.133 nan 8.290 nan 0.000 0.522 272 R N 0.761 121.207 120.500 -0.090 0.000 2.707 272 R HA 0.538 4.877 4.340 -0.001 0.000 0.270 272 R C 1.209 177.495 176.300 -0.024 0.000 1.083 272 R CA 0.270 56.326 56.100 -0.073 0.000 1.182 272 R CB 0.234 30.464 30.300 -0.116 0.000 1.084 272 R HN 0.744 nan 8.270 nan 0.000 0.528 273 S N -0.992 114.704 115.700 -0.007 0.000 2.632 273 S HA 0.093 4.562 4.470 -0.001 0.000 0.267 273 S C 1.519 176.139 174.600 0.034 0.000 1.276 273 S CA -0.835 57.376 58.200 0.018 0.000 0.998 273 S CB 0.958 64.171 63.200 0.020 0.000 0.953 273 S HN 0.258 nan 8.310 nan 0.000 0.547 274 V N 1.474 121.417 119.914 0.049 0.000 2.324 274 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 274 V C 2.951 179.090 176.094 0.076 0.000 1.060 274 V CA 2.505 64.844 62.300 0.065 0.000 1.042 274 V CB -1.302 30.560 31.823 0.065 0.000 0.650 274 V HN 0.979 nan 8.190 nan 0.000 0.450 275 Q N 0.432 120.273 119.800 0.068 0.000 2.050 275 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 275 Q C 2.121 178.176 176.000 0.091 0.000 0.980 275 Q CA 2.175 58.026 55.803 0.080 0.000 0.840 275 Q CB -0.348 28.431 28.738 0.068 0.000 0.898 275 Q HN 0.722 nan 8.270 nan 0.000 0.424 276 E N -0.426 119.815 120.200 0.069 0.000 2.085 276 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 276 E C 1.851 178.509 176.600 0.097 0.000 0.994 276 E CA 1.086 57.526 56.400 0.067 0.000 0.801 276 E CB -0.261 29.450 29.700 0.017 0.000 0.743 276 E HN 0.501 nan 8.360 nan 0.000 0.453 277 A N 1.095 123.964 122.820 0.082 0.000 1.897 277 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 277 A C 2.179 179.837 177.584 0.123 0.000 1.181 277 A CA 0.739 52.836 52.037 0.099 0.000 0.620 277 A CB -0.543 18.489 19.000 0.053 0.000 0.821 277 A HN 0.136 nan 8.150 nan 0.000 0.443 278 L N -0.837 120.474 121.223 0.146 0.000 2.013 278 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 278 L C 2.892 179.917 176.870 0.259 0.000 1.073 278 L CA 2.099 57.076 54.840 0.230 0.000 0.753 278 L CB -0.435 41.753 42.059 0.214 0.000 0.890 278 L HN 0.523 nan 8.230 nan 0.000 0.432 279 R N -0.451 120.178 120.500 0.216 0.000 2.062 279 R HA -0.232 4.108 4.340 -0.001 0.000 0.231 279 R C 2.455 178.830 176.300 0.124 0.000 1.136 279 R CA 1.867 58.107 56.100 0.233 0.000 0.948 279 R CB -0.523 29.904 30.300 0.213 0.000 0.845 279 R HN 0.174 nan 8.270 nan 0.000 0.430 280 F N 1.211 121.146 119.950 -0.025 0.000 2.091 280 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 280 F C 2.078 177.845 175.800 -0.055 0.000 1.103 280 F CA 2.040 59.995 58.000 -0.076 0.000 1.228 280 F CB -0.973 38.001 39.000 -0.045 0.000 0.984 280 F HN 0.180 nan 8.300 nan 0.000 0.477 281 G N -0.434 108.345 108.800 -0.036 0.000 2.529 281 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.219 281 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.219 281 G C 1.807 176.802 174.900 0.159 0.000 1.177 281 G CA 1.326 46.342 45.100 -0.140 0.000 0.773 281 G HN 0.537 nan 8.290 nan 0.000 0.573 282 C N 0.186 119.666 119.300 0.301 0.000 2.429 282 C HA -0.026 4.434 4.460 -0.001 0.000 0.277 282 C C 3.019 178.055 174.990 0.077 0.000 1.262 282 C CA 1.107 60.308 59.018 0.306 0.000 1.733 282 C CB -1.016 26.989 27.740 0.443 0.000 2.010 282 C HN 0.565 nan 8.230 nan 0.000 0.483 283 Q N 0.216 119.819 119.800 -0.328 0.000 2.020 283 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 283 Q C 2.350 178.154 176.000 -0.326 0.000 0.982 283 Q CA 1.733 57.183 55.803 -0.589 0.000 0.838 283 Q CB -0.363 27.911 28.738 -0.773 0.000 0.899 283 Q HN 0.575 nan 8.270 nan 0.000 0.423 284 V N 1.160 120.818 119.914 -0.427 0.000 2.295 284 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 284 V C 2.297 178.305 176.094 -0.143 0.000 1.049 284 V CA 1.884 63.969 62.300 -0.359 0.000 1.024 284 V CB -1.075 30.413 31.823 -0.558 0.000 0.648 284 V HN 0.425 nan 8.190 nan 0.000 0.447 285 A N 0.427 123.213 122.820 -0.057 0.000 1.972 285 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 285 A C 2.362 179.972 177.584 0.044 0.000 1.169 285 A CA 1.827 53.889 52.037 0.042 0.000 0.635 285 A CB -1.035 18.047 19.000 0.136 0.000 0.810 285 A HN 0.544 nan 8.150 nan 0.000 0.446 286 G N -0.424 108.404 108.800 0.047 0.000 2.394 286 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.215 286 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.215 286 G C 1.620 176.545 174.900 0.041 0.000 1.165 286 G CA 1.107 46.252 45.100 0.075 0.000 0.784 286 G HN 0.545 nan 8.290 nan 0.000 0.535 287 K N 0.398 120.801 120.400 0.006 0.000 2.009 287 K HA -0.119 4.200 4.320 -0.001 0.000 0.210 287 K C 2.501 179.106 176.600 0.008 0.000 1.049 287 K CA 1.487 57.773 56.287 -0.003 0.000 0.929 287 K CB -0.108 32.370 32.500 -0.037 0.000 0.714 287 K HN 0.098 nan 8.250 nan 0.000 0.440 288 K N 0.682 121.092 120.400 0.017 0.000 2.113 288 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 288 K C 1.890 178.497 176.600 0.012 0.000 1.047 288 K CA 1.819 58.130 56.287 0.040 0.000 0.928 288 K CB -0.539 32.021 32.500 0.100 0.000 0.716 288 K HN 0.319 nan 8.250 nan 0.000 0.446 289 C N -0.134 119.176 119.300 0.016 0.000 2.419 289 C HA -0.027 4.432 4.460 -0.001 0.000 0.283 289 C C 2.364 177.352 174.990 -0.003 0.000 1.373 289 C CA 0.963 59.984 59.018 0.004 0.000 1.781 289 C CB -1.119 26.631 27.740 0.016 0.000 1.886 289 C HN 0.638 nan 8.230 nan 0.000 0.520 290 G N -0.775 108.027 108.800 0.003 0.000 3.141 290 G HA2 0.376 4.336 3.960 -0.001 0.000 0.218 290 G HA3 0.376 4.336 3.960 -0.001 0.000 0.218 290 G C 0.269 175.163 174.900 -0.009 0.000 1.170 290 G CA 0.117 45.217 45.100 0.001 0.000 0.769 290 G HN 0.437 nan 8.290 nan 0.000 0.546 291 L N -0.470 120.742 121.223 -0.019 0.000 2.341 291 L HA 0.468 4.807 4.340 -0.001 0.000 0.267 291 L C -0.360 176.473 176.870 -0.061 0.000 1.009 291 L CA -1.242 53.580 54.840 -0.030 0.000 0.819 291 L CB 2.204 44.251 42.059 -0.019 0.000 1.323 291 L HN -0.141 nan 8.230 nan 0.000 0.425 292 Q N 1.446 121.208 119.800 -0.063 0.000 2.307 292 Q HA 0.529 4.868 4.340 -0.001 0.000 0.259 292 Q C 0.291 176.211 176.000 -0.134 0.000 0.998 292 Q CA 0.996 56.745 55.803 -0.090 0.000 0.923 292 Q CB 0.809 29.511 28.738 -0.060 0.000 1.196 292 Q HN 0.751 nan 8.270 nan 0.000 0.416 293 G N 2.865 111.517 108.800 -0.246 0.000 2.562 293 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.250 293 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.250 293 G C -0.131 174.502 174.900 -0.446 0.000 1.269 293 G CA 0.031 44.882 45.100 -0.415 0.000 0.919 293 G HN 0.585 nan 8.290 nan 0.000 0.574 294 F N 1.197 121.126 119.950 -0.035 0.000 2.706 294 F HA 0.327 4.853 4.527 -0.001 0.000 0.308 294 F C 1.170 176.944 175.800 -0.043 0.000 1.095 294 F CA -0.251 57.722 58.000 -0.045 0.000 1.244 294 F CB 0.251 39.218 39.000 -0.054 0.000 1.063 294 F HN 0.206 nan 8.300 nan 0.000 0.582 295 D N 0.502 120.961 120.400 0.098 0.000 2.434 295 D HA 0.362 5.001 4.640 -0.001 0.000 0.252 295 D C 1.348 177.669 176.300 0.034 0.000 1.185 295 D CA 1.510 55.540 54.000 0.051 0.000 0.886 295 D CB 0.635 41.447 40.800 0.020 0.000 1.148 295 D HN 0.444 nan 8.370 nan 0.000 0.483 296 G N 2.495 111.311 108.800 0.027 0.000 2.176 296 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.232 296 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.232 296 G C 1.116 176.023 174.900 0.011 0.000 0.986 296 G CA 0.296 45.404 45.100 0.014 0.000 0.643 296 G HN 0.645 nan 8.290 nan 0.000 0.522 297 I N -0.080 120.503 120.570 0.022 0.000 2.830 297 I HA 0.312 4.482 4.170 -0.001 0.000 0.263 297 I C 1.760 177.860 176.117 -0.028 0.000 1.230 297 I CA 0.407 61.707 61.300 -0.001 0.000 1.480 297 I CB -0.898 37.111 38.000 0.015 0.000 1.095 297 I HN 1.311 nan 8.210 nan 0.000 0.455 298 V N 0.000 119.903 119.914 -0.019 0.000 2.409 298 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 298 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 298 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556