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 3gbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGT GGGGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AXXXKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLSA DATA SEQUENCE QYYHPAMKNV ANVRKTLGIR TIFNILGPLT NPANAKYQLM GVFSKDHLDL DATA SEQUENCE LSKSAYELDF NKIILVYGEP GIDEVSPIGN TFMKIVSKRG IEEVKLNVTD DATA SEQUENCE FGISPIPIEK LIVNSAEDSA IKIVRAFLGK DEHVAEFIKI NTAVALFALD DATA SEQUENCE RVGDFREGYE YADHLIEKSL DKLNEIISMN GDVTKLKTIV VKSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 1.291 119.994 118.700 0.005 0.000 2.408 2 N HA 0.423 5.161 4.740 -0.003 0.000 0.260 2 N C 0.467 175.984 175.510 0.011 0.000 1.242 2 N CA -0.757 52.296 53.050 0.006 0.000 0.959 2 N CB 1.482 39.973 38.487 0.006 0.000 1.201 2 N HN 0.479 nan 8.380 nan 0.000 0.511 3 I N 1.256 121.834 120.570 0.013 0.000 2.226 3 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 3 I C 1.787 177.917 176.117 0.021 0.000 1.100 3 I CA 1.361 62.673 61.300 0.020 0.000 1.374 3 I CB -0.753 37.261 38.000 0.023 0.000 1.057 3 I HN 0.632 nan 8.210 nan 0.000 0.413 4 N N -0.078 118.632 118.700 0.017 0.000 2.244 4 N HA -0.150 4.588 4.740 -0.003 0.000 0.183 4 N C 1.680 177.199 175.510 0.015 0.000 1.016 4 N CA 0.759 53.819 53.050 0.016 0.000 0.866 4 N CB -0.018 38.477 38.487 0.013 0.000 0.980 4 N HN 0.243 nan 8.380 nan 0.000 0.430 5 E N 0.707 120.915 120.200 0.013 0.000 2.107 5 E HA -0.058 4.290 4.350 -0.003 0.000 0.191 5 E C 1.930 178.539 176.600 0.016 0.000 0.982 5 E CA 0.476 56.883 56.400 0.012 0.000 0.809 5 E CB -0.149 29.557 29.700 0.010 0.000 0.756 5 E HN 0.362 nan 8.360 nan 0.000 0.459 6 I N 0.812 121.394 120.570 0.019 0.000 2.179 6 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 6 I C 2.432 178.566 176.117 0.027 0.000 1.088 6 I CA 0.803 62.118 61.300 0.026 0.000 1.357 6 I CB -0.956 37.063 38.000 0.033 0.000 1.051 6 I HN 0.146 nan 8.210 nan 0.000 0.409 7 L N 1.068 122.307 121.223 0.026 0.000 2.017 7 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 7 L C 2.515 179.396 176.870 0.018 0.000 1.073 7 L CA 1.896 56.751 54.840 0.024 0.000 0.745 7 L CB -0.782 41.291 42.059 0.024 0.000 0.894 7 L HN 0.079 nan 8.230 nan 0.000 0.432 8 K N -0.108 120.301 120.400 0.015 0.000 2.034 8 K HA -0.314 4.004 4.320 -0.003 0.000 0.214 8 K C 2.260 178.867 176.600 0.011 0.000 1.051 8 K CA 2.282 58.576 56.287 0.012 0.000 0.931 8 K CB -0.318 32.188 32.500 0.011 0.000 0.715 8 K HN 0.368 nan 8.250 nan 0.000 0.446 9 K N 0.903 121.311 120.400 0.013 0.000 2.032 9 K HA -0.134 4.184 4.320 -0.003 0.000 0.209 9 K C 2.263 178.870 176.600 0.012 0.000 1.048 9 K CA 1.276 57.570 56.287 0.013 0.000 0.927 9 K CB -0.114 32.396 32.500 0.016 0.000 0.712 9 K HN 0.058 nan 8.250 nan 0.000 0.441 10 L N 0.549 121.781 121.223 0.014 0.000 2.093 10 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 10 L C 2.309 179.182 176.870 0.005 0.000 1.085 10 L CA 0.854 55.699 54.840 0.010 0.000 0.755 10 L CB -0.250 41.816 42.059 0.013 0.000 0.904 10 L HN 0.231 nan 8.230 nan 0.000 0.435 11 I N 0.034 120.608 120.570 0.007 0.000 2.493 11 I HA -0.224 3.944 4.170 -0.003 0.000 0.254 11 I C 1.535 177.654 176.117 0.004 0.000 1.160 11 I CA 0.835 62.138 61.300 0.005 0.000 1.445 11 I CB -0.252 37.752 38.000 0.007 0.000 1.086 11 I HN 0.320 nan 8.210 nan 0.000 0.433 12 N N 1.493 120.195 118.700 0.005 0.000 2.461 12 N HA -0.017 4.721 4.740 -0.003 0.000 0.188 12 N C 0.004 175.515 175.510 0.002 0.000 1.134 12 N CA 0.313 53.365 53.050 0.003 0.000 0.878 12 N CB 0.089 38.578 38.487 0.005 0.000 0.972 12 N HN 0.250 nan 8.380 nan 0.000 0.456 13 K N -0.561 119.840 120.400 0.001 0.000 3.251 13 K HA -0.106 4.212 4.320 -0.003 0.000 0.282 13 K C -0.861 175.739 176.600 0.000 0.000 1.201 13 K CA 0.255 56.541 56.287 -0.001 0.000 0.827 13 K CB -2.091 30.407 32.500 -0.003 0.000 1.286 13 K HN 0.028 nan 8.250 nan 0.000 0.503 14 S N 1.672 117.374 115.700 0.003 0.000 2.475 14 S HA 0.185 4.653 4.470 -0.003 0.000 0.281 14 S C 0.025 174.630 174.600 0.008 0.000 1.198 14 S CA -0.838 57.366 58.200 0.006 0.000 1.063 14 S CB 1.068 64.273 63.200 0.008 0.000 0.972 14 S HN 0.071 nan 8.310 nan 0.000 0.486 15 D N 2.302 122.706 120.400 0.007 0.000 2.414 15 D HA 0.187 4.825 4.640 -0.003 0.000 0.242 15 D C 0.243 176.555 176.300 0.019 0.000 1.129 15 D CA 0.110 54.116 54.000 0.010 0.000 0.885 15 D CB 0.455 41.261 40.800 0.009 0.000 1.198 15 D HN 0.345 nan 8.370 nan 0.000 0.437 16 L N 1.975 123.216 121.223 0.030 0.000 2.418 16 L HA 0.180 4.518 4.340 -0.003 0.000 0.265 16 L C 1.226 178.118 176.870 0.038 0.000 1.143 16 L CA -0.746 54.117 54.840 0.039 0.000 0.809 16 L CB 0.585 42.684 42.059 0.066 0.000 1.124 16 L HN 0.177 nan 8.230 nan 0.000 0.456 17 E N 1.391 121.610 120.200 0.031 0.000 2.371 17 E HA 0.120 4.468 4.350 -0.003 0.000 0.257 17 E C 1.175 177.795 176.600 0.034 0.000 1.134 17 E CA -0.200 56.217 56.400 0.028 0.000 0.919 17 E CB 1.340 31.052 29.700 0.019 0.000 1.025 17 E HN 0.483 nan 8.360 nan 0.000 0.438 18 I N 1.260 121.849 120.570 0.032 0.000 2.127 18 I HA -0.388 3.780 4.170 -0.003 0.000 0.241 18 I C 2.172 178.299 176.117 0.017 0.000 1.075 18 I CA 2.131 63.451 61.300 0.034 0.000 1.334 18 I CB -0.482 37.535 38.000 0.029 0.000 1.040 18 I HN 0.596 nan 8.210 nan 0.000 0.405 19 N N 0.453 119.157 118.700 0.006 0.000 2.223 19 N HA -0.216 4.522 4.740 -0.003 0.000 0.185 19 N C 1.699 177.199 175.510 -0.016 0.000 1.016 19 N CA 1.075 54.120 53.050 -0.008 0.000 0.863 19 N CB -0.269 38.213 38.487 -0.007 0.000 0.983 19 N HN 0.396 nan 8.380 nan 0.000 0.429 20 E N 0.446 120.644 120.200 -0.003 0.000 2.047 20 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 20 E C 2.215 178.807 176.600 -0.013 0.000 0.987 20 E CA 1.075 57.473 56.400 -0.003 0.000 0.799 20 E CB -0.189 29.519 29.700 0.013 0.000 0.752 20 E HN 0.584 nan 8.360 nan 0.000 0.449 21 A N 1.355 124.185 122.820 0.016 0.000 1.933 21 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 21 A C 2.021 179.485 177.584 -0.200 0.000 1.175 21 A CA 1.680 53.737 52.037 0.034 0.000 0.628 21 A CB -0.450 18.665 19.000 0.191 0.000 0.814 21 A HN 0.249 nan 8.150 nan 0.000 0.444 22 E N -0.497 119.622 120.200 -0.134 0.000 2.072 22 E HA -0.193 4.155 4.350 -0.003 0.000 0.191 22 E C 1.816 178.300 176.600 -0.193 0.000 0.985 22 E CA 1.172 57.464 56.400 -0.180 0.000 0.801 22 E CB -0.043 29.609 29.700 -0.080 0.000 0.750 22 E HN 0.547 nan 8.360 nan 0.000 0.452 23 E N 0.481 120.605 120.200 -0.125 0.000 2.152 23 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 23 E C 2.156 178.685 176.600 -0.118 0.000 0.983 23 E CA 0.400 56.741 56.400 -0.098 0.000 0.818 23 E CB -0.190 29.477 29.700 -0.055 0.000 0.758 23 E HN 0.263 nan 8.360 nan 0.000 0.467 24 L N 1.067 122.202 121.223 -0.146 0.000 2.027 24 L HA -0.062 4.276 4.340 -0.003 0.000 0.206 24 L C 2.218 178.937 176.870 -0.252 0.000 1.074 24 L CA 2.081 56.840 54.840 -0.134 0.000 0.745 24 L CB -0.745 41.281 42.059 -0.056 0.000 0.898 24 L HN 0.020 nan 8.230 nan 0.000 0.433 25 A N -0.520 121.931 122.820 -0.614 0.000 1.908 25 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 25 A C 2.347 179.800 177.584 -0.218 0.000 1.181 25 A CA 2.054 53.666 52.037 -0.710 0.000 0.627 25 A CB -0.553 17.730 19.000 -1.195 0.000 0.818 25 A HN 0.526 nan 8.150 nan 0.000 0.445 26 K N -0.418 119.876 120.400 -0.177 0.000 2.032 26 K HA -0.101 4.217 4.320 -0.003 0.000 0.209 26 K C 2.373 178.949 176.600 -0.040 0.000 1.048 26 K CA 1.212 57.452 56.287 -0.077 0.000 0.927 26 K CB -0.373 32.086 32.500 -0.069 0.000 0.712 26 K HN 0.444 nan 8.250 nan 0.000 0.441 27 A N 1.533 124.327 122.820 -0.043 0.000 1.883 27 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 27 A C 2.145 179.736 177.584 0.012 0.000 1.186 27 A CA 1.471 53.499 52.037 -0.014 0.000 0.624 27 A CB -0.683 18.310 19.000 -0.012 0.000 0.822 27 A HN 0.200 nan 8.150 nan 0.000 0.444 28 I N -0.541 120.048 120.570 0.031 0.000 2.127 28 I HA -0.275 3.893 4.170 -0.003 0.000 0.241 28 I C 2.288 178.452 176.117 0.078 0.000 1.075 28 I CA 1.668 63.023 61.300 0.091 0.000 1.334 28 I CB -0.330 37.787 38.000 0.195 0.000 1.040 28 I HN 0.296 nan 8.210 nan 0.000 0.405 29 I N 0.120 120.732 120.570 0.070 0.000 2.493 29 I HA -0.212 3.956 4.170 -0.003 0.000 0.254 29 I C 2.351 178.473 176.117 0.008 0.000 1.160 29 I CA 1.075 62.396 61.300 0.034 0.000 1.445 29 I CB -0.310 37.718 38.000 0.046 0.000 1.086 29 I HN 0.099 nan 8.210 nan 0.000 0.433 30 R N 0.759 121.263 120.500 0.007 0.000 2.307 30 R HA 0.055 4.393 4.340 -0.003 0.000 0.199 30 R C 1.313 177.613 176.300 -0.001 0.000 1.000 30 R CA 0.697 56.796 56.100 -0.002 0.000 1.023 30 R CB -0.028 30.269 30.300 -0.006 0.000 0.908 30 R HN 0.473 nan 8.270 nan 0.000 0.473 31 G N 0.999 109.803 108.800 0.007 0.000 2.137 31 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.237 31 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.237 31 G C 0.318 175.224 174.900 0.010 0.000 1.002 31 G CA 0.291 45.396 45.100 0.008 0.000 0.702 31 G HN 0.464 nan 8.290 nan 0.000 0.515 32 E N -0.951 119.256 120.200 0.011 0.000 2.478 32 E HA 0.243 4.591 4.350 -0.003 0.000 0.194 32 E C 0.617 177.226 176.600 0.015 0.000 1.045 32 E CA 0.459 56.864 56.400 0.009 0.000 0.868 32 E CB 0.692 30.395 29.700 0.005 0.000 0.885 32 E HN 0.409 nan 8.360 nan 0.000 0.505 33 V N 2.640 122.569 119.914 0.024 0.000 2.495 33 V HA 0.249 4.367 4.120 -0.003 0.000 0.298 33 V C -2.261 173.852 176.094 0.031 0.000 1.031 33 V CA -2.303 60.015 62.300 0.031 0.000 0.871 33 V CB 1.321 33.171 31.823 0.045 0.000 0.988 33 V HN -0.046 nan 8.190 nan 0.000 0.432 34 P HA 0.110 nan 4.420 nan 0.000 0.266 34 P C 0.815 178.134 177.300 0.032 0.000 1.193 34 P CA 0.050 63.165 63.100 0.025 0.000 0.770 34 P CB 0.716 32.429 31.700 0.021 0.000 0.836 35 E N 1.001 121.219 120.200 0.029 0.000 2.153 35 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 35 E C 1.684 178.306 176.600 0.037 0.000 0.988 35 E CA 0.919 57.340 56.400 0.034 0.000 0.811 35 E CB -0.241 29.475 29.700 0.027 0.000 0.746 35 E HN 0.465 nan 8.360 nan 0.000 0.466 36 I N 0.783 121.371 120.570 0.030 0.000 2.286 36 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 36 I C 2.213 178.350 176.117 0.033 0.000 1.115 36 I CA 0.997 62.314 61.300 0.028 0.000 1.392 36 I CB -0.038 37.975 38.000 0.022 0.000 1.065 36 I HN 0.118 nan 8.210 nan 0.000 0.418 37 L N -0.582 120.662 121.223 0.035 0.000 2.209 37 L HA -0.097 4.241 4.340 -0.003 0.000 0.207 37 L C 2.455 179.358 176.870 0.054 0.000 1.094 37 L CA 0.477 55.340 54.840 0.039 0.000 0.790 37 L CB -0.282 41.798 42.059 0.035 0.000 0.932 37 L HN 0.046 nan 8.230 nan 0.000 0.447 38 V N -1.018 118.935 119.914 0.065 0.000 2.343 38 V HA -0.293 3.825 4.120 -0.003 0.000 0.247 38 V C 2.675 178.822 176.094 0.088 0.000 1.051 38 V CA 1.985 64.341 62.300 0.093 0.000 1.036 38 V CB -0.370 31.517 31.823 0.106 0.000 0.654 38 V HN 0.453 nan 8.190 nan 0.000 0.451 39 S N -0.010 115.730 115.700 0.066 0.000 2.359 39 S HA -0.246 4.222 4.470 -0.003 0.000 0.224 39 S C 2.166 176.792 174.600 0.044 0.000 1.035 39 S CA 1.896 60.129 58.200 0.055 0.000 1.018 39 S CB -0.410 62.815 63.200 0.042 0.000 0.876 39 S HN 0.623 nan 8.310 nan 0.000 0.448 40 A N 1.928 124.771 122.820 0.039 0.000 1.883 40 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 40 A C 2.175 179.777 177.584 0.029 0.000 1.186 40 A CA 1.637 53.691 52.037 0.030 0.000 0.624 40 A CB -0.790 18.227 19.000 0.028 0.000 0.822 40 A HN 0.576 nan 8.150 nan 0.000 0.444 41 I N -0.047 120.548 120.570 0.042 0.000 2.179 41 I HA -0.222 3.946 4.170 -0.003 0.000 0.242 41 I C 2.510 178.637 176.117 0.017 0.000 1.088 41 I CA 1.298 62.624 61.300 0.043 0.000 1.357 41 I CB -1.255 36.793 38.000 0.079 0.000 1.051 41 I HN 0.311 nan 8.210 nan 0.000 0.409 42 L N -0.177 121.059 121.223 0.023 0.000 2.083 42 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 42 L C 2.619 179.469 176.870 -0.034 0.000 1.083 42 L CA 0.848 55.673 54.840 -0.025 0.000 0.752 42 L CB -0.583 41.494 42.059 0.030 0.000 0.899 42 L HN 0.048 nan 8.230 nan 0.000 0.433 43 V N -0.103 119.808 119.914 -0.005 0.000 2.379 43 V HA -0.215 3.903 4.120 -0.003 0.000 0.245 43 V C 2.702 178.787 176.094 -0.015 0.000 1.044 43 V CA 1.660 63.957 62.300 -0.006 0.000 1.036 43 V CB -0.613 31.215 31.823 0.008 0.000 0.664 43 V HN 0.453 nan 8.190 nan 0.000 0.453 44 A N -0.324 122.489 122.820 -0.011 0.000 1.898 44 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 44 A C 2.119 179.684 177.584 -0.031 0.000 1.181 44 A CA 1.486 53.515 52.037 -0.013 0.000 0.620 44 A CB -0.549 18.450 19.000 -0.001 0.000 0.819 44 A HN 0.380 nan 8.150 nan 0.000 0.442 45 L N -0.202 120.988 121.223 -0.054 0.000 2.013 45 L HA -0.149 4.189 4.340 -0.003 0.000 0.212 45 L C 2.535 179.349 176.870 -0.094 0.000 1.073 45 L CA 2.176 56.958 54.840 -0.097 0.000 0.753 45 L CB -0.993 40.954 42.059 -0.186 0.000 0.890 45 L HN 0.476 nan 8.230 nan 0.000 0.432 46 R N -1.684 118.767 120.500 -0.083 0.000 2.090 46 R HA -0.115 4.223 4.340 -0.003 0.000 0.228 46 R C 2.186 178.467 176.300 -0.031 0.000 1.110 46 R CA 0.970 57.034 56.100 -0.060 0.000 0.973 46 R CB 0.026 30.300 30.300 -0.043 0.000 0.869 46 R HN 0.231 nan 8.270 nan 0.000 0.440 47 M N 0.623 120.209 119.600 -0.024 0.000 2.086 47 M HA -0.183 4.295 4.480 -0.003 0.000 0.261 47 M C 2.193 178.484 176.300 -0.015 0.000 1.067 47 M CA 1.611 56.903 55.300 -0.013 0.000 1.116 47 M CB -0.786 31.808 32.600 -0.009 0.000 1.348 47 M HN 0.080 nan 8.290 nan 0.000 0.407 48 K N 0.038 120.425 120.400 -0.021 0.000 2.147 48 K HA -0.012 4.306 4.320 -0.003 0.000 0.205 48 K C 0.211 176.797 176.600 -0.023 0.000 1.049 48 K CA 1.130 57.405 56.287 -0.020 0.000 0.936 48 K CB 0.013 32.500 32.500 -0.022 0.000 0.722 48 K HN 0.490 nan 8.250 nan 0.000 0.446 49 G N 2.749 111.530 108.800 -0.033 0.000 3.436 49 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.685 49 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.685 49 G C -0.951 173.918 174.900 -0.052 0.000 1.039 49 G CA -0.205 44.875 45.100 -0.034 0.000 0.879 49 G HN 0.360 nan 8.290 nan 0.000 0.478 50 E N 1.664 121.813 120.200 -0.085 0.000 2.373 50 E HA 0.492 4.840 4.350 -0.003 0.000 0.267 50 E C 0.855 177.413 176.600 -0.070 0.000 1.032 50 E CA 0.045 56.379 56.400 -0.109 0.000 0.889 50 E CB 1.361 30.946 29.700 -0.192 0.000 0.984 50 E HN 1.142 nan 8.360 nan 0.000 0.425 51 S N 1.561 117.231 115.700 -0.049 0.000 2.707 51 S HA 0.166 4.634 4.470 -0.003 0.000 0.276 51 S C 0.999 175.593 174.600 -0.010 0.000 1.179 51 S CA -0.702 57.486 58.200 -0.020 0.000 0.992 51 S CB 2.085 65.282 63.200 -0.004 0.000 1.030 51 S HN 0.654 nan 8.310 nan 0.000 0.554 52 K N 0.813 121.219 120.400 0.010 0.000 2.032 52 K HA -0.206 4.112 4.320 -0.003 0.000 0.209 52 K C 1.411 178.036 176.600 0.043 0.000 1.048 52 K CA 1.903 58.208 56.287 0.030 0.000 0.927 52 K CB -0.569 31.957 32.500 0.043 0.000 0.712 52 K HN 0.608 nan 8.250 nan 0.000 0.441 53 N N 1.186 119.911 118.700 0.042 0.000 2.166 53 N HA -0.148 4.590 4.740 -0.003 0.000 0.186 53 N C 1.561 177.115 175.510 0.072 0.000 1.019 53 N CA 1.371 54.452 53.050 0.052 0.000 0.856 53 N CB -0.146 38.367 38.487 0.043 0.000 0.993 53 N HN 0.389 nan 8.380 nan 0.000 0.426 54 E N 0.296 120.535 120.200 0.065 0.000 2.047 54 E HA -0.039 4.309 4.350 -0.003 0.000 0.191 54 E C 2.002 178.677 176.600 0.126 0.000 0.987 54 E CA 0.641 57.107 56.400 0.109 0.000 0.799 54 E CB -0.089 29.621 29.700 0.017 0.000 0.752 54 E HN 0.290 nan 8.360 nan 0.000 0.449 55 I N 0.585 121.172 120.570 0.029 0.000 2.163 55 I HA -0.293 3.875 4.170 -0.003 0.000 0.243 55 I C 2.290 178.470 176.117 0.107 0.000 1.085 55 I CA 0.937 62.254 61.300 0.028 0.000 1.347 55 I CB -0.261 37.741 38.000 0.004 0.000 1.044 55 I HN -0.004 nan 8.210 nan 0.000 0.408 56 V N 0.798 120.772 119.914 0.099 0.000 2.358 56 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 56 V C 2.552 178.705 176.094 0.099 0.000 1.047 56 V CA 2.164 64.522 62.300 0.097 0.000 1.035 56 V CB -1.469 30.401 31.823 0.077 0.000 0.658 56 V HN 0.583 nan 8.190 nan 0.000 0.452 57 G N -0.948 107.919 108.800 0.112 0.000 2.402 57 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.216 57 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.216 57 G C 1.502 176.442 174.900 0.066 0.000 1.162 57 G CA 0.675 45.821 45.100 0.076 0.000 0.777 57 G HN 0.418 nan 8.290 nan 0.000 0.539 58 F N 1.818 121.762 119.950 -0.011 0.000 2.134 58 F HA 0.028 4.553 4.527 -0.003 0.000 0.299 58 F C 3.047 178.870 175.800 0.037 0.000 1.097 58 F CA 1.114 59.108 58.000 -0.009 0.000 1.264 58 F CB -0.370 38.572 39.000 -0.097 0.000 1.001 58 F HN 0.240 nan 8.300 nan 0.000 0.479 59 A N 0.005 122.955 122.820 0.216 0.000 1.877 59 A HA -0.205 4.113 4.320 -0.003 0.000 0.216 59 A C 2.299 179.943 177.584 0.100 0.000 1.186 59 A CA 1.715 53.845 52.037 0.155 0.000 0.620 59 A CB -0.698 18.387 19.000 0.141 0.000 0.822 59 A HN 0.311 nan 8.150 nan 0.000 0.443 60 R N -0.622 119.917 120.500 0.066 0.000 2.096 60 R HA -0.092 4.246 4.340 -0.003 0.000 0.235 60 R C 2.461 178.773 176.300 0.019 0.000 1.127 60 R CA 1.146 57.262 56.100 0.026 0.000 0.968 60 R CB -0.450 29.855 30.300 0.007 0.000 0.861 60 R HN 0.536 nan 8.270 nan 0.000 0.440 61 A N 0.948 123.771 122.820 0.005 0.000 1.877 61 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 61 A C 2.165 179.772 177.584 0.039 0.000 1.186 61 A CA 1.381 53.407 52.037 -0.019 0.000 0.620 61 A CB -0.396 18.536 19.000 -0.114 0.000 0.822 61 A HN 0.189 nan 8.150 nan 0.000 0.443 62 M N -1.288 118.366 119.600 0.090 0.000 2.086 62 M HA -0.162 4.316 4.480 -0.003 0.000 0.261 62 M C 2.425 178.829 176.300 0.174 0.000 1.067 62 M CA 1.625 57.006 55.300 0.136 0.000 1.116 62 M CB -0.372 32.299 32.600 0.119 0.000 1.348 62 M HN 0.360 nan 8.290 nan 0.000 0.407 63 R N 0.033 120.610 120.500 0.128 0.000 2.103 63 R HA -0.224 4.114 4.340 -0.003 0.000 0.242 63 R C 2.109 178.441 176.300 0.054 0.000 1.142 63 R CA 1.957 58.111 56.100 0.091 0.000 0.960 63 R CB -0.445 29.873 30.300 0.031 0.000 0.858 63 R HN 0.474 nan 8.270 nan 0.000 0.439 64 E N 0.823 121.045 120.200 0.036 0.000 2.051 64 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 64 E C 1.611 178.223 176.600 0.020 0.000 0.991 64 E CA 1.017 57.426 56.400 0.015 0.000 0.799 64 E CB 0.057 29.758 29.700 0.001 0.000 0.748 64 E HN 0.292 nan 8.360 nan 0.000 0.449 65 L N 0.641 121.889 121.223 0.041 0.000 2.558 65 L HA 0.232 4.570 4.340 -0.003 0.000 0.225 65 L C 0.996 177.895 176.870 0.048 0.000 1.128 65 L CA -0.261 54.601 54.840 0.037 0.000 0.868 65 L CB -0.146 41.939 42.059 0.043 0.000 1.006 65 L HN 0.074 nan 8.230 nan 0.000 0.454 66 A N 0.893 123.755 122.820 0.070 0.000 2.425 66 A HA 0.322 4.640 4.320 -0.003 0.000 0.242 66 A C 0.223 177.791 177.584 -0.027 0.000 1.077 66 A CA -0.272 51.765 52.037 -0.000 0.000 0.781 66 A CB 0.054 19.023 19.000 -0.052 0.000 1.020 66 A HN 0.150 nan 8.150 nan 0.000 0.494 67 I N 1.530 122.073 120.570 -0.045 0.000 2.452 67 I HA 0.128 4.296 4.170 -0.003 0.000 0.287 67 I C 0.280 176.465 176.117 0.114 0.000 1.079 67 I CA 0.307 61.604 61.300 -0.005 0.000 1.387 67 I CB 0.651 38.588 38.000 -0.105 0.000 1.404 67 I HN 0.598 nan 8.210 nan 0.000 0.522 68 K N 7.337 127.781 120.400 0.075 0.000 2.221 68 K HA 0.641 4.959 4.320 -0.003 0.000 0.258 68 K C -0.593 176.056 176.600 0.081 0.000 0.944 68 K CA -0.523 55.802 56.287 0.062 0.000 0.823 68 K CB 2.125 34.630 32.500 0.007 0.000 1.113 68 K HN 0.502 nan 8.250 nan 0.000 0.431 69 I N -1.910 118.695 120.570 0.059 0.000 2.910 69 I HA 0.495 4.663 4.170 -0.003 0.000 0.310 69 I C -0.778 175.329 176.117 -0.016 0.000 1.043 69 I CA -0.947 60.371 61.300 0.031 0.000 1.053 69 I CB 1.929 39.951 38.000 0.037 0.000 1.242 69 I HN 0.410 nan 8.210 nan 0.000 0.452 70 D N 3.390 123.782 120.400 -0.012 0.000 2.443 70 D HA 0.514 5.152 4.640 -0.003 0.000 0.221 70 D C -0.828 175.461 176.300 -0.019 0.000 1.097 70 D CA -0.277 53.712 54.000 -0.019 0.000 0.865 70 D CB 1.079 41.873 40.800 -0.011 0.000 1.034 70 D HN 0.433 nan 8.370 nan 0.000 0.511 71 V N 6.817 126.714 119.914 -0.027 0.000 2.703 71 V HA 0.206 4.324 4.120 -0.003 0.000 0.290 71 V C -1.671 174.424 176.094 0.002 0.000 1.035 71 V CA -0.881 61.412 62.300 -0.013 0.000 1.185 71 V CB 1.090 32.898 31.823 -0.026 0.000 1.178 71 V HN 0.469 nan 8.190 nan 0.000 0.562 72 P HA -0.119 nan 4.420 nan 0.000 0.217 72 P C 1.366 178.725 177.300 0.098 0.000 1.151 72 P CA 1.390 64.501 63.100 0.019 0.000 0.828 72 P CB 0.108 31.802 31.700 -0.011 0.000 0.788 73 N N 0.698 119.465 118.700 0.111 0.000 2.519 73 N HA -0.079 4.659 4.740 -0.003 0.000 0.186 73 N C 0.707 176.314 175.510 0.162 0.000 1.062 73 N CA 0.413 53.564 53.050 0.169 0.000 0.910 73 N CB -0.818 37.727 38.487 0.097 0.000 0.958 73 N HN 0.036 nan 8.380 nan 0.000 0.445 74 A N 1.040 123.934 122.820 0.123 0.000 2.366 74 A HA 0.448 4.766 4.320 -0.003 0.000 0.249 74 A C 0.154 177.843 177.584 0.174 0.000 1.084 74 A CA -0.544 51.557 52.037 0.106 0.000 0.794 74 A CB 0.343 19.372 19.000 0.049 0.000 1.034 74 A HN 0.391 nan 8.150 nan 0.000 0.491 75 I N 0.264 120.922 120.570 0.147 0.000 2.562 75 I HA 0.456 4.624 4.170 -0.003 0.000 0.301 75 I C -1.182 175.021 176.117 0.143 0.000 1.003 75 I CA -0.557 60.851 61.300 0.180 0.000 1.127 75 I CB 1.748 39.836 38.000 0.148 0.000 1.304 75 I HN 0.715 nan 8.210 nan 0.000 0.446 76 D N 3.401 123.894 120.400 0.156 0.000 2.575 76 D HA 0.380 5.018 4.640 -0.003 0.000 0.236 76 D C -1.260 175.122 176.300 0.136 0.000 1.075 76 D CA -0.050 54.034 54.000 0.141 0.000 0.860 76 D CB 2.297 43.188 40.800 0.152 0.000 1.475 76 D HN 0.436 nan 8.370 nan 0.000 0.474 77 T N 1.227 115.857 114.554 0.126 0.000 2.892 77 T HA 0.757 5.105 4.350 -0.003 0.000 0.311 77 T C -1.503 173.256 174.700 0.097 0.000 1.033 77 T CA -0.268 61.893 62.100 0.102 0.000 0.991 77 T CB 0.056 68.975 68.868 0.084 0.000 0.981 77 T HN 0.485 nan 8.240 nan 0.000 0.457 78 A N 3.193 126.068 122.820 0.091 0.000 2.589 78 A HA 0.900 5.218 4.320 -0.003 0.000 0.296 78 A C -0.132 177.501 177.584 0.082 0.000 1.062 78 A CA -0.518 51.570 52.037 0.085 0.000 0.686 78 A CB 1.484 20.542 19.000 0.097 0.000 1.282 78 A HN 1.104 nan 8.150 nan 0.000 0.404 79 G N -0.898 107.947 108.800 0.076 0.000 2.600 79 G HA2 0.536 4.494 3.960 -0.003 0.000 0.303 79 G HA3 0.536 4.494 3.960 -0.003 0.000 0.303 79 G C 0.738 175.698 174.900 0.100 0.000 1.253 79 G CA 0.361 45.519 45.100 0.096 0.000 0.974 79 G HN 1.403 nan 8.290 nan 0.000 0.483 80 T N -2.312 112.324 114.554 0.137 0.000 3.055 80 T HA 0.382 4.730 4.350 -0.003 0.000 0.265 80 T C 1.512 176.268 174.700 0.094 0.000 1.111 80 T CA 1.171 63.354 62.100 0.139 0.000 1.118 80 T CB -0.552 68.446 68.868 0.217 0.000 0.909 80 T HN 2.337 nan 8.240 nan 0.000 0.501 81 G N 0.428 109.280 108.800 0.086 0.000 2.741 81 G HA2 0.354 4.312 3.960 -0.003 0.000 0.222 81 G HA3 0.354 4.312 3.960 -0.003 0.000 0.222 81 G C 0.212 175.012 174.900 -0.166 0.000 1.364 81 G CA -0.345 44.753 45.100 -0.003 0.000 0.866 81 G HN 2.063 nan 8.290 nan 0.000 0.555 82 G N -2.624 105.969 108.800 -0.345 0.000 2.699 82 G HA2 0.529 4.487 3.960 -0.003 0.000 0.686 82 G HA3 0.529 4.487 3.960 -0.003 0.000 0.686 82 G C 1.376 175.909 174.900 -0.611 0.000 1.301 82 G CA 0.880 45.459 45.100 -0.870 0.000 0.816 82 G HN 3.208 nan 8.290 nan 0.000 0.595 83 G N -1.433 107.090 108.800 -0.462 0.000 2.238 83 G HA2 0.419 4.377 3.960 -0.003 0.000 0.217 83 G HA3 0.419 4.377 3.960 -0.003 0.000 0.217 83 G C 1.739 176.667 174.900 0.047 0.000 0.996 83 G CA 1.091 46.259 45.100 0.114 0.000 0.632 83 G HN 3.128 nan 8.290 nan 0.000 0.503 84 G N -1.042 107.737 108.800 -0.035 0.000 2.199 84 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.254 84 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.254 84 G C 0.334 175.231 174.900 -0.004 0.000 0.982 84 G CA 0.581 45.671 45.100 -0.017 0.000 0.632 84 G HN 1.304 nan 8.290 nan 0.000 0.529 85 L N 1.713 122.941 121.223 0.008 0.000 2.313 85 L HA 0.540 4.878 4.340 -0.003 0.000 0.282 85 L C 1.366 178.237 176.870 0.002 0.000 1.092 85 L CA 0.676 55.518 54.840 0.003 0.000 0.831 85 L CB 0.608 42.671 42.059 0.006 0.000 1.159 85 L HN 0.243 nan 8.230 nan 0.000 0.442 86 G N 2.427 111.223 108.800 -0.006 0.000 3.209 86 G HA2 0.292 4.250 3.960 -0.003 0.000 0.274 86 G HA3 0.292 4.250 3.960 -0.003 0.000 0.274 86 G C 0.654 175.556 174.900 0.003 0.000 0.850 86 G CA -0.237 44.861 45.100 -0.002 0.000 1.907 86 G HN 0.673 nan 8.290 nan 0.000 0.591 87 T N -1.472 113.097 114.554 0.025 0.000 2.874 87 T HA 0.453 4.801 4.350 -0.003 0.000 0.281 87 T C 0.706 175.448 174.700 0.070 0.000 0.994 87 T CA -0.728 61.401 62.100 0.047 0.000 1.015 87 T CB 1.893 70.830 68.868 0.114 0.000 1.028 87 T HN 0.320 nan 8.240 nan 0.000 0.523 88 V N 2.193 122.159 119.914 0.088 0.000 2.953 88 V HA -0.008 4.110 4.120 -0.003 0.000 0.304 88 V C 0.584 176.733 176.094 0.091 0.000 1.138 88 V CA -0.052 62.297 62.300 0.082 0.000 1.266 88 V CB -0.159 31.726 31.823 0.104 0.000 0.923 88 V HN 0.936 nan 8.190 nan 0.000 0.505 89 N N 5.390 124.106 118.700 0.026 0.000 2.744 89 N HA -0.000 4.738 4.740 -0.003 0.000 0.290 89 N C 0.787 176.285 175.510 -0.020 0.000 1.206 89 N CA 0.220 53.274 53.050 0.006 0.000 1.119 89 N CB 1.167 39.644 38.487 -0.017 0.000 1.449 89 N HN 0.665 nan 8.380 nan 0.000 0.514 90 V N 1.687 121.576 119.914 -0.042 0.000 2.453 90 V HA -0.183 3.935 4.120 -0.003 0.000 0.247 90 V C 1.886 177.893 176.094 -0.146 0.000 1.048 90 V CA 1.749 63.943 62.300 -0.176 0.000 1.049 90 V CB -0.037 31.447 31.823 -0.565 0.000 0.672 90 V HN 0.469 nan 8.190 nan 0.000 0.457 91 S N -0.294 115.353 115.700 -0.088 0.000 2.402 91 S HA -0.160 4.308 4.470 -0.003 0.000 0.229 91 S C 1.879 176.494 174.600 0.025 0.000 1.021 91 S CA 1.797 59.979 58.200 -0.030 0.000 0.974 91 S CB -0.344 62.862 63.200 0.010 0.000 0.800 91 S HN 0.755 nan 8.310 nan 0.000 0.484 92 T N 2.384 116.956 114.554 0.030 0.000 2.777 92 T HA 0.018 4.366 4.350 -0.003 0.000 0.266 92 T C 2.189 176.899 174.700 0.018 0.000 1.040 92 T CA 1.113 63.243 62.100 0.050 0.000 1.141 92 T CB -0.460 68.418 68.868 0.017 0.000 0.868 92 T HN 0.451 nan 8.240 nan 0.000 0.444 93 A N 1.255 124.079 122.820 0.007 0.000 1.877 93 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 93 A C 2.578 180.219 177.584 0.096 0.000 1.186 93 A CA 2.112 54.195 52.037 0.078 0.000 0.620 93 A CB -1.173 17.831 19.000 0.008 0.000 0.822 93 A HN 0.441 nan 8.150 nan 0.000 0.443 94 S N -0.466 115.245 115.700 0.018 0.000 2.383 94 S HA -0.079 4.389 4.470 -0.003 0.000 0.229 94 S C 2.150 176.760 174.600 0.017 0.000 1.030 94 S CA 1.583 59.783 58.200 -0.000 0.000 1.002 94 S CB -0.505 62.676 63.200 -0.032 0.000 0.829 94 S HN 0.846 nan 8.310 nan 0.000 0.467 95 A N 1.422 124.271 122.820 0.048 0.000 1.908 95 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 95 A C 2.085 179.668 177.584 -0.003 0.000 1.181 95 A CA 1.614 53.712 52.037 0.100 0.000 0.627 95 A CB -0.766 18.382 19.000 0.247 0.000 0.818 95 A HN 0.646 nan 8.150 nan 0.000 0.445 96 I N -0.070 120.429 120.570 -0.119 0.000 2.226 96 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 96 I C 2.307 178.300 176.117 -0.205 0.000 1.100 96 I CA 0.940 62.099 61.300 -0.235 0.000 1.374 96 I CB -0.364 37.512 38.000 -0.205 0.000 1.057 96 I HN 0.314 nan 8.210 nan 0.000 0.413 97 L N 0.256 121.378 121.223 -0.169 0.000 1.994 97 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 97 L C 2.578 179.381 176.870 -0.111 0.000 1.071 97 L CA 1.602 56.333 54.840 -0.181 0.000 0.745 97 L CB -0.897 41.072 42.059 -0.148 0.000 0.892 97 L HN 0.293 nan 8.230 nan 0.000 0.431 98 L N 0.332 121.529 121.223 -0.043 0.000 2.191 98 L HA -0.176 4.162 4.340 -0.003 0.000 0.212 98 L C 2.839 179.724 176.870 0.024 0.000 1.103 98 L CA 1.360 56.205 54.840 0.008 0.000 0.769 98 L CB -0.500 41.591 42.059 0.053 0.000 0.908 98 L HN 0.411 nan 8.230 nan 0.000 0.438 99 S N -0.623 115.092 115.700 0.025 0.000 2.474 99 S HA -0.111 4.357 4.470 -0.003 0.000 0.235 99 S C 1.846 176.456 174.600 0.016 0.000 0.997 99 S CA 0.429 58.664 58.200 0.058 0.000 0.949 99 S CB -0.285 62.970 63.200 0.093 0.000 0.766 99 S HN 0.191 nan 8.310 nan 0.000 0.517 100 L N 1.903 123.107 121.223 -0.031 0.000 2.083 100 L HA 0.052 4.390 4.340 -0.003 0.000 0.209 100 L C 2.480 179.349 176.870 -0.001 0.000 1.083 100 L CA 1.481 56.298 54.840 -0.038 0.000 0.752 100 L CB -0.948 41.058 42.059 -0.089 0.000 0.899 100 L HN 0.606 nan 8.230 nan 0.000 0.433 101 V N -5.275 114.649 119.914 0.016 0.000 3.477 101 V HA 0.382 4.500 4.120 -0.003 0.000 0.297 101 V C 0.333 176.448 176.094 0.035 0.000 1.433 101 V CA -0.259 62.069 62.300 0.046 0.000 1.052 101 V CB -0.050 31.835 31.823 0.104 0.000 0.895 101 V HN 0.448 nan 8.190 nan 0.000 0.438 102 N N 0.487 119.208 118.700 0.034 0.000 2.636 102 N HA 0.492 5.230 4.740 -0.003 0.000 0.261 102 N C -3.329 172.213 175.510 0.054 0.000 1.195 102 N CA -1.080 51.988 53.050 0.030 0.000 0.902 102 N CB 2.822 41.316 38.487 0.013 0.000 1.627 102 N HN -0.063 nan 8.380 nan 0.000 0.491 103 P HA 0.047 nan 4.420 nan 0.000 0.266 103 P C -1.007 176.341 177.300 0.080 0.000 1.195 103 P CA -0.008 63.131 63.100 0.066 0.000 0.768 103 P CB 0.659 32.387 31.700 0.046 0.000 0.838 104 V N 2.458 122.430 119.914 0.098 0.000 2.483 104 V HA 0.563 4.681 4.120 -0.003 0.000 0.297 104 V C 0.188 176.252 176.094 -0.050 0.000 1.027 104 V CA -0.759 61.602 62.300 0.101 0.000 0.855 104 V CB 1.685 33.669 31.823 0.269 0.000 0.995 104 V HN 0.666 nan 8.190 nan 0.000 0.424 105 A N 4.381 127.164 122.820 -0.062 0.000 2.399 105 A HA 0.712 5.030 4.320 -0.003 0.000 0.327 105 A C -0.295 177.211 177.584 -0.130 0.000 1.367 105 A CA -0.586 51.352 52.037 -0.164 0.000 0.842 105 A CB 0.489 19.411 19.000 -0.130 0.000 1.142 105 A HN 0.730 nan 8.150 nan 0.000 0.495 106 K N 1.510 121.784 120.400 -0.210 0.000 2.118 106 K HA 0.581 4.899 4.320 -0.003 0.000 0.264 106 K C -0.165 176.254 176.600 -0.303 0.000 1.000 106 K CA -0.135 56.104 56.287 -0.079 0.000 0.929 106 K CB 0.450 33.028 32.500 0.130 0.000 1.021 106 K HN 0.962 nan 8.250 nan 0.000 0.463 107 H N -0.702 118.107 119.070 -0.435 0.000 3.008 107 H HA 0.786 5.339 4.556 -0.004 0.000 0.354 107 H C -0.178 174.916 175.328 -0.390 0.000 1.252 107 H CA -0.681 54.956 56.048 -0.686 0.000 1.117 107 H CB 1.704 31.255 29.762 -0.352 0.000 1.857 107 H HN 0.780 nan 8.280 nan 0.000 0.547 108 G N 0.578 109.096 108.800 -0.471 0.000 2.350 108 G HA2 0.100 4.058 3.960 -0.003 0.000 0.282 108 G HA3 0.100 4.058 3.960 -0.003 0.000 0.282 108 G C -1.872 173.159 174.900 0.219 0.000 1.314 108 G CA -0.871 44.165 45.100 -0.105 0.000 0.915 108 G HN 0.754 nan 8.290 nan 0.000 0.499 109 N N -0.388 118.433 118.700 0.202 0.000 2.402 109 N HA 0.630 5.368 4.740 -0.003 0.000 0.294 109 N C 0.024 175.631 175.510 0.161 0.000 1.203 109 N CA -0.689 52.479 53.050 0.196 0.000 0.838 109 N CB 1.857 40.414 38.487 0.116 0.000 1.306 109 N HN 0.553 nan 8.380 nan 0.000 0.510 110 R N 0.434 121.008 120.500 0.123 0.000 2.734 110 R HA 0.289 4.627 4.340 -0.003 0.000 0.266 110 R C 0.513 176.842 176.300 0.049 0.000 1.044 110 R CA -0.033 56.107 56.100 0.066 0.000 1.128 110 R CB 0.173 30.505 30.300 0.055 0.000 1.010 110 R HN 0.633 nan 8.270 nan 0.000 0.461 116 S N 0.733 116.429 115.700 -0.006 0.000 2.652 116 S HA 0.577 5.045 4.470 -0.003 0.000 0.252 116 S C -0.060 174.536 174.600 -0.007 0.000 1.219 116 S CA -0.098 58.096 58.200 -0.010 0.000 1.151 116 S CB 0.821 64.012 63.200 -0.014 0.000 1.080 116 S HN 0.468 nan 8.310 nan 0.000 0.481 117 G N 1.506 110.303 108.800 -0.006 0.000 2.537 117 G HA2 0.384 4.342 3.960 -0.003 0.000 0.297 117 G HA3 0.384 4.342 3.960 -0.003 0.000 0.297 117 G C 1.074 175.963 174.900 -0.020 0.000 1.310 117 G CA 0.009 45.111 45.100 0.003 0.000 1.027 117 G HN 0.651 nan 8.290 nan 0.000 0.505 118 S N -0.702 114.998 115.700 -0.001 0.000 2.370 118 S HA -0.130 4.338 4.470 -0.003 0.000 0.226 118 S C 2.661 177.109 174.600 -0.253 0.000 1.033 118 S CA 2.060 60.233 58.200 -0.046 0.000 1.011 118 S CB -0.615 62.647 63.200 0.102 0.000 0.852 118 S HN 0.923 nan 8.310 nan 0.000 0.457 119 A N 1.545 124.193 122.820 -0.287 0.000 1.940 119 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 119 A C 1.919 179.361 177.584 -0.236 0.000 1.176 119 A CA 1.866 53.617 52.037 -0.476 0.000 0.631 119 A CB -0.805 18.113 19.000 -0.135 0.000 0.814 119 A HN 0.665 nan 8.150 nan 0.000 0.446 120 D N -0.552 119.777 120.400 -0.118 0.000 2.117 120 D HA -0.106 4.532 4.640 -0.003 0.000 0.198 120 D C 2.055 178.312 176.300 -0.071 0.000 0.982 120 D CA 1.449 55.410 54.000 -0.065 0.000 0.828 120 D CB -0.597 40.183 40.800 -0.034 0.000 0.967 120 D HN 0.250 nan 8.370 nan 0.000 0.464 121 V N 1.313 121.175 119.914 -0.087 0.000 2.343 121 V HA -0.200 3.918 4.120 -0.003 0.000 0.247 121 V C 2.498 178.541 176.094 -0.085 0.000 1.051 121 V CA 1.214 63.467 62.300 -0.078 0.000 1.036 121 V CB -0.402 31.374 31.823 -0.078 0.000 0.654 121 V HN 0.125 nan 8.190 nan 0.000 0.451 122 L N -0.222 120.917 121.223 -0.140 0.000 2.042 122 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 122 L C 2.663 179.536 176.870 0.006 0.000 1.076 122 L CA 2.320 57.086 54.840 -0.124 0.000 0.749 122 L CB -0.669 41.197 42.059 -0.321 0.000 0.893 122 L HN 0.412 nan 8.230 nan 0.000 0.432 123 E N -0.200 119.993 120.200 -0.013 0.000 2.150 123 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 123 E C 2.262 178.875 176.600 0.021 0.000 0.985 123 E CA 1.012 57.430 56.400 0.030 0.000 0.814 123 E CB -0.091 29.616 29.700 0.012 0.000 0.752 123 E HN 0.510 nan 8.360 nan 0.000 0.466 124 A N 0.838 123.657 122.820 -0.002 0.000 1.930 124 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 124 A C 1.965 179.550 177.584 0.002 0.000 1.175 124 A CA 0.876 52.910 52.037 -0.005 0.000 0.627 124 A CB -0.208 18.780 19.000 -0.019 0.000 0.815 124 A HN 0.108 nan 8.150 nan 0.000 0.443 125 L N -1.378 119.848 121.223 0.006 0.000 2.376 125 L HA 0.129 4.467 4.340 -0.003 0.000 0.219 125 L C 1.867 178.766 176.870 0.050 0.000 1.133 125 L CA 1.483 56.335 54.840 0.019 0.000 0.816 125 L CB -0.910 41.157 42.059 0.012 0.000 0.933 125 L HN 0.693 nan 8.230 nan 0.000 0.449 126 G N -2.856 105.982 108.800 0.064 0.000 2.192 126 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.193 126 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.193 126 G C 0.207 175.165 174.900 0.096 0.000 0.999 126 G CA -0.162 44.976 45.100 0.064 0.000 0.659 126 G HN 0.224 nan 8.290 nan 0.000 0.503 127 Y N 1.604 121.909 120.300 0.009 0.000 2.411 127 Y HA 0.500 5.048 4.550 -0.003 0.000 0.333 127 Y C 0.604 176.523 175.900 0.031 0.000 1.186 127 Y CA -0.060 58.060 58.100 0.034 0.000 1.381 127 Y CB 0.750 39.238 38.460 0.048 0.000 1.273 127 Y HN 0.155 nan 8.280 nan 0.000 0.546 128 N N 6.392 124.880 118.700 -0.354 0.000 2.482 128 N HA 0.067 4.805 4.740 -0.003 0.000 0.242 128 N C 0.647 176.097 175.510 -0.100 0.000 1.100 128 N CA -0.153 52.784 53.050 -0.188 0.000 0.946 128 N CB -0.184 38.185 38.487 -0.196 0.000 1.227 128 N HN 0.740 nan 8.380 nan 0.000 0.508 129 I N 0.033 120.721 120.570 0.197 0.000 2.916 129 I HA 0.098 4.266 4.170 -0.003 0.000 0.267 129 I C -0.089 176.246 176.117 0.364 0.000 1.263 129 I CA 0.559 62.112 61.300 0.422 0.000 1.471 129 I CB -0.046 38.126 38.000 0.286 0.000 1.089 129 I HN 0.254 nan 8.210 nan 0.000 0.468 130 I N 3.629 124.309 120.570 0.182 0.000 2.287 130 I HA 0.260 4.428 4.170 -0.003 0.000 0.290 130 I C -0.434 175.681 176.117 -0.003 0.000 1.069 130 I CA -0.312 61.056 61.300 0.114 0.000 1.237 130 I CB 0.962 39.019 38.000 0.095 0.000 1.418 130 I HN -0.084 nan 8.210 nan 0.000 0.481 131 V N 9.111 129.014 119.914 -0.018 0.000 2.325 131 V HA 0.308 4.426 4.120 -0.003 0.000 0.280 131 V C -2.146 173.823 176.094 -0.209 0.000 1.016 131 V CA -1.703 60.556 62.300 -0.068 0.000 0.818 131 V CB 1.673 33.517 31.823 0.035 0.000 1.019 131 V HN 0.494 nan 8.190 nan 0.000 0.434 132 P HA 0.108 nan 4.420 nan 0.000 0.269 132 P C -1.794 175.439 177.300 -0.112 0.000 1.217 132 P CA -0.983 61.832 63.100 -0.474 0.000 0.783 132 P CB 0.213 31.778 31.700 -0.226 0.000 0.898 133 P HA -0.202 nan 4.420 nan 0.000 0.215 133 P C 1.218 178.555 177.300 0.062 0.000 1.157 133 P CA 1.703 64.882 63.100 0.132 0.000 0.868 133 P CB 0.126 31.909 31.700 0.139 0.000 0.788 134 E N 0.029 120.248 120.200 0.032 0.000 2.038 134 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 134 E C 2.315 178.921 176.600 0.011 0.000 1.000 134 E CA 1.460 57.872 56.400 0.020 0.000 0.803 134 E CB -0.746 28.962 29.700 0.014 0.000 0.750 134 E HN 0.344 nan 8.360 nan 0.000 0.448 135 R N 0.171 120.671 120.500 0.000 0.000 2.189 135 R HA 0.119 4.457 4.340 -0.003 0.000 0.218 135 R C 2.114 178.416 176.300 0.003 0.000 1.074 135 R CA 1.122 57.220 56.100 -0.003 0.000 0.991 135 R CB -0.257 30.034 30.300 -0.016 0.000 0.883 135 R HN 0.119 nan 8.270 nan 0.000 0.457 136 A N 2.287 125.112 122.820 0.007 0.000 1.858 136 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 136 A C 1.997 179.578 177.584 -0.004 0.000 1.190 136 A CA 1.541 53.580 52.037 0.003 0.000 0.617 136 A CB -0.392 18.612 19.000 0.006 0.000 0.827 136 A HN 0.350 nan 8.150 nan 0.000 0.443 137 K N -0.586 119.815 120.400 0.001 0.000 2.103 137 K HA -0.212 4.106 4.320 -0.003 0.000 0.207 137 K C 2.048 178.653 176.600 0.009 0.000 1.048 137 K CA 1.699 57.986 56.287 0.001 0.000 0.930 137 K CB -0.162 32.342 32.500 0.007 0.000 0.716 137 K HN 0.648 nan 8.250 nan 0.000 0.444 138 E N 0.833 121.041 120.200 0.012 0.000 2.051 138 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 138 E C 1.936 178.552 176.600 0.026 0.000 0.991 138 E CA 0.979 57.388 56.400 0.016 0.000 0.799 138 E CB 0.041 29.748 29.700 0.012 0.000 0.748 138 E HN 0.195 nan 8.360 nan 0.000 0.449 139 L N -0.113 121.129 121.223 0.032 0.000 2.217 139 L HA -0.131 4.207 4.340 -0.003 0.000 0.211 139 L C 2.278 179.191 176.870 0.072 0.000 1.107 139 L CA 0.313 55.188 54.840 0.059 0.000 0.783 139 L CB -0.100 42.004 42.059 0.075 0.000 0.919 139 L HN 0.097 nan 8.230 nan 0.000 0.442 140 V N -0.056 119.884 119.914 0.042 0.000 2.307 140 V HA -0.238 3.880 4.120 -0.003 0.000 0.245 140 V C 2.202 178.323 176.094 0.046 0.000 1.045 140 V CA 1.652 63.976 62.300 0.040 0.000 1.024 140 V CB -0.613 31.212 31.823 0.003 0.000 0.651 140 V HN 0.471 nan 8.190 nan 0.000 0.449 141 N N 0.511 119.231 118.700 0.033 0.000 2.043 141 N HA -0.172 4.566 4.740 -0.003 0.000 0.193 141 N C 1.830 177.362 175.510 0.037 0.000 1.037 141 N CA 1.579 54.647 53.050 0.030 0.000 0.851 141 N CB -0.313 38.188 38.487 0.022 0.000 1.027 141 N HN 0.509 nan 8.380 nan 0.000 0.422 142 K N -0.510 119.915 120.400 0.042 0.000 2.001 142 K HA -0.027 4.291 4.320 -0.003 0.000 0.208 142 K C 1.781 178.415 176.600 0.057 0.000 1.048 142 K CA 1.731 58.044 56.287 0.044 0.000 0.932 142 K CB -0.163 32.363 32.500 0.043 0.000 0.715 142 K HN 0.392 nan 8.250 nan 0.000 0.437 143 T N -3.171 111.434 114.554 0.084 0.000 3.044 143 T HA 0.145 4.493 4.350 -0.003 0.000 0.260 143 T C 0.377 175.156 174.700 0.132 0.000 1.019 143 T CA -0.244 61.921 62.100 0.108 0.000 0.921 143 T CB -0.142 68.816 68.868 0.150 0.000 1.053 143 T HN 0.288 nan 8.240 nan 0.000 0.533 144 N N -0.191 118.580 118.700 0.117 0.000 2.741 144 N HA -0.178 4.560 4.740 -0.003 0.000 0.251 144 N C -0.910 174.727 175.510 0.210 0.000 1.112 144 N CA 0.516 53.638 53.050 0.121 0.000 0.750 144 N CB -0.805 37.736 38.487 0.090 0.000 1.119 144 N HN 0.637 nan 8.380 nan 0.000 0.561 145 F N -0.026 119.955 119.950 0.051 0.000 2.628 145 F HA 0.634 5.158 4.527 -0.004 0.000 0.309 145 F C -1.493 174.370 175.800 0.105 0.000 1.108 145 F CA -0.600 57.438 58.000 0.062 0.000 0.971 145 F CB 1.731 40.763 39.000 0.053 0.000 1.279 145 F HN -0.242 nan 8.300 nan 0.000 0.441 146 V N 6.561 125.959 119.914 -0.860 0.000 2.969 146 V HA 0.526 4.644 4.120 -0.003 0.000 0.304 146 V C -2.087 173.557 176.094 -0.751 0.000 1.192 146 V CA -0.734 61.233 62.300 -0.556 0.000 0.962 146 V CB 2.107 33.813 31.823 -0.196 0.000 1.045 146 V HN 0.705 nan 8.190 nan 0.000 0.428 147 F N 6.501 126.186 119.950 -0.442 0.000 2.415 147 F HA 0.701 5.225 4.527 -0.004 0.000 0.348 147 F C -0.634 175.122 175.800 -0.073 0.000 1.119 147 F CA -0.601 57.245 58.000 -0.256 0.000 1.069 147 F CB 1.321 40.223 39.000 -0.163 0.000 1.124 147 F HN 0.400 nan 8.300 nan 0.000 0.472 148 L N 6.080 126.873 121.223 -0.717 0.000 2.283 148 L HA 0.296 4.634 4.340 -0.003 0.000 0.281 148 L C 0.240 176.835 176.870 -0.459 0.000 1.033 148 L CA -0.664 53.812 54.840 -0.606 0.000 0.848 148 L CB 1.089 42.626 42.059 -0.871 0.000 1.226 148 L HN 0.602 nan 8.230 nan 0.000 0.429 149 S N 1.902 117.629 115.700 0.045 0.000 2.516 149 S HA 0.250 4.718 4.470 -0.003 0.000 0.282 149 S C 1.383 176.177 174.600 0.324 0.000 1.286 149 S CA 0.061 58.413 58.200 0.253 0.000 1.066 149 S CB 1.334 64.783 63.200 0.415 0.000 0.884 149 S HN 0.702 nan 8.310 nan 0.000 0.491 150 A N 5.168 128.151 122.820 0.271 0.000 2.024 150 A HA -0.119 4.199 4.320 -0.003 0.000 0.220 150 A C 2.190 179.937 177.584 0.272 0.000 1.164 150 A CA 1.273 53.510 52.037 0.333 0.000 0.643 150 A CB -0.518 18.654 19.000 0.285 0.000 0.806 150 A HN 0.864 nan 8.150 nan 0.000 0.451 151 Q N -1.970 117.970 119.800 0.234 0.000 2.170 151 Q HA -0.183 4.155 4.340 -0.003 0.000 0.203 151 Q C 1.751 177.835 176.000 0.141 0.000 0.976 151 Q CA 1.816 57.720 55.803 0.168 0.000 0.858 151 Q CB -0.398 28.439 28.738 0.164 0.000 0.907 151 Q HN 0.919 nan 8.270 nan 0.000 0.433 152 Y N -1.391 118.951 120.300 0.069 0.000 2.343 152 Y HA -0.095 4.453 4.550 -0.004 0.000 0.294 152 Y C 1.293 177.051 175.900 -0.237 0.000 1.122 152 Y CA 0.735 58.776 58.100 -0.098 0.000 1.173 152 Y CB 0.259 38.630 38.460 -0.148 0.000 1.077 152 Y HN -0.026 nan 8.280 nan 0.000 0.542 153 Y N -1.786 118.598 120.300 0.140 0.000 2.497 153 Y HA 0.117 4.665 4.550 -0.003 0.000 0.265 153 Y C 0.522 176.244 175.900 -0.296 0.000 1.111 153 Y CA 0.468 58.534 58.100 -0.057 0.000 1.288 153 Y CB 0.368 38.755 38.460 -0.120 0.000 1.082 153 Y HN 0.040 nan 8.280 nan 0.000 0.536 154 H N 0.502 119.669 119.070 0.161 0.000 2.355 154 H HA 0.220 4.774 4.556 -0.003 0.000 0.232 154 H C -1.909 173.430 175.328 0.018 0.000 1.422 154 H CA -1.857 54.240 56.048 0.081 0.000 1.261 154 H CB 0.461 30.282 29.762 0.099 0.000 1.595 154 H HN 0.205 nan 8.280 nan 0.000 0.529 155 P HA -0.106 nan 4.420 nan 0.000 0.217 155 P C 1.528 178.825 177.300 -0.004 0.000 1.150 155 P CA 0.976 64.064 63.100 -0.019 0.000 0.832 155 P CB 0.364 31.998 31.700 -0.110 0.000 0.787 156 A N -0.098 122.728 122.820 0.010 0.000 2.070 156 A HA -0.136 4.182 4.320 -0.003 0.000 0.220 156 A C 2.163 179.735 177.584 -0.019 0.000 1.159 156 A CA 1.497 53.533 52.037 -0.001 0.000 0.656 156 A CB -1.266 17.740 19.000 0.011 0.000 0.800 156 A HN 0.040 nan 8.150 nan 0.000 0.453 157 M N -0.278 119.312 119.600 -0.017 0.000 2.460 157 M HA -0.095 4.383 4.480 -0.003 0.000 0.263 157 M C 1.618 177.867 176.300 -0.085 0.000 1.071 157 M CA 1.153 56.395 55.300 -0.097 0.000 1.096 157 M CB -1.018 31.522 32.600 -0.099 0.000 1.408 157 M HN 0.430 nan 8.290 nan 0.000 0.463 158 K N 0.278 120.656 120.400 -0.036 0.000 2.211 158 K HA -0.145 4.173 4.320 -0.003 0.000 0.204 158 K C 1.469 178.048 176.600 -0.035 0.000 1.047 158 K CA 0.951 57.221 56.287 -0.028 0.000 0.935 158 K CB -0.242 32.249 32.500 -0.015 0.000 0.728 158 K HN 0.369 nan 8.250 nan 0.000 0.452 159 N N 0.626 119.303 118.700 -0.039 0.000 2.520 159 N HA -0.095 4.643 4.740 -0.003 0.000 0.185 159 N C 1.321 176.810 175.510 -0.034 0.000 1.068 159 N CA 1.207 54.239 53.050 -0.029 0.000 0.911 159 N CB 0.319 38.794 38.487 -0.019 0.000 0.961 159 N HN 0.185 nan 8.380 nan 0.000 0.446 160 V N -4.181 115.688 119.914 -0.075 0.000 3.346 160 V HA 0.509 4.627 4.120 -0.003 0.000 0.309 160 V C 1.752 177.800 176.094 -0.076 0.000 1.457 160 V CA 0.197 62.451 62.300 -0.077 0.000 1.069 160 V CB 0.049 31.785 31.823 -0.145 0.000 0.944 160 V HN -0.005 nan 8.190 nan 0.000 0.449 161 A N 1.441 124.221 122.820 -0.066 0.000 1.940 161 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 161 A C 2.143 179.718 177.584 -0.015 0.000 1.176 161 A CA 2.392 54.403 52.037 -0.043 0.000 0.631 161 A CB -0.814 18.169 19.000 -0.027 0.000 0.814 161 A HN 0.664 nan 8.150 nan 0.000 0.446 162 N N -0.020 118.676 118.700 -0.007 0.000 2.080 162 N HA -0.131 4.607 4.740 -0.003 0.000 0.189 162 N C 1.765 177.283 175.510 0.014 0.000 1.036 162 N CA 1.771 54.824 53.050 0.005 0.000 0.846 162 N CB -0.117 38.373 38.487 0.006 0.000 1.015 162 N HN 0.214 nan 8.380 nan 0.000 0.423 163 V N 2.217 122.143 119.914 0.020 0.000 2.282 163 V HA -0.235 3.883 4.120 -0.003 0.000 0.249 163 V C 2.659 178.779 176.094 0.043 0.000 1.057 163 V CA 1.588 63.910 62.300 0.037 0.000 1.032 163 V CB -0.582 31.274 31.823 0.056 0.000 0.645 163 V HN 0.350 nan 8.190 nan 0.000 0.447 164 R N -0.108 120.415 120.500 0.039 0.000 2.083 164 R HA -0.226 4.112 4.340 -0.003 0.000 0.237 164 R C 2.453 178.773 176.300 0.033 0.000 1.137 164 R CA 2.011 58.141 56.100 0.049 0.000 0.951 164 R CB -0.419 29.898 30.300 0.028 0.000 0.851 164 R HN 0.495 nan 8.270 nan 0.000 0.434 165 K N 0.036 120.448 120.400 0.019 0.000 2.097 165 K HA -0.085 4.233 4.320 -0.003 0.000 0.205 165 K C 1.870 178.481 176.600 0.017 0.000 1.050 165 K CA 1.715 58.011 56.287 0.016 0.000 0.938 165 K CB 0.059 32.566 32.500 0.011 0.000 0.718 165 K HN 0.048 nan 8.250 nan 0.000 0.442 166 T N 1.700 116.265 114.554 0.019 0.000 2.777 166 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 166 T C 1.764 176.477 174.700 0.021 0.000 1.040 166 T CA 1.108 63.219 62.100 0.019 0.000 1.141 166 T CB -0.143 68.736 68.868 0.019 0.000 0.868 166 T HN 0.140 nan 8.240 nan 0.000 0.444 167 L N 0.663 121.902 121.223 0.028 0.000 2.043 167 L HA -0.053 4.285 4.340 -0.003 0.000 0.212 167 L C 2.160 179.045 176.870 0.024 0.000 1.075 167 L CA 1.334 56.192 54.840 0.029 0.000 0.752 167 L CB -0.934 41.149 42.059 0.040 0.000 0.891 167 L HN 0.571 nan 8.230 nan 0.000 0.432 168 G N 0.479 109.293 108.800 0.023 0.000 2.203 168 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.263 168 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.263 168 G C 0.161 175.071 174.900 0.017 0.000 1.012 168 G CA 0.717 45.827 45.100 0.017 0.000 0.749 168 G HN 0.537 nan 8.290 nan 0.000 0.512 169 I N -4.055 116.529 120.570 0.023 0.000 2.934 169 I HA 0.778 4.946 4.170 -0.003 0.000 0.306 169 I C 0.256 176.391 176.117 0.030 0.000 1.110 169 I CA -1.880 59.435 61.300 0.025 0.000 1.019 169 I CB 1.429 39.446 38.000 0.028 0.000 1.227 169 I HN -0.121 nan 8.210 nan 0.000 0.434 170 R N 1.968 122.488 120.500 0.033 0.000 2.594 170 R HA 0.455 4.793 4.340 -0.003 0.000 0.272 170 R C -0.049 176.270 176.300 0.032 0.000 1.074 170 R CA -0.032 56.091 56.100 0.039 0.000 1.105 170 R CB 1.101 31.437 30.300 0.059 0.000 1.008 170 R HN 0.945 nan 8.270 nan 0.000 0.472 171 T N -2.285 112.284 114.554 0.026 0.000 2.742 171 T HA 0.269 4.617 4.350 -0.003 0.000 0.282 171 T C 1.265 175.901 174.700 -0.108 0.000 1.025 171 T CA -0.916 61.164 62.100 -0.033 0.000 1.020 171 T CB 0.771 69.647 68.868 0.013 0.000 1.317 171 T HN 0.550 nan 8.240 nan 0.000 0.538 172 I N -0.273 120.125 120.570 -0.286 0.000 2.248 172 I HA -0.080 4.088 4.170 -0.003 0.000 0.248 172 I C 1.941 177.875 176.117 -0.306 0.000 1.107 172 I CA 1.581 62.627 61.300 -0.424 0.000 1.373 172 I CB -0.255 37.263 38.000 -0.803 0.000 1.055 172 I HN 0.691 nan 8.210 nan 0.000 0.418 173 F N 0.896 120.796 119.950 -0.084 0.000 2.250 173 F HA -0.236 4.290 4.527 -0.002 0.000 0.301 173 F C 2.106 177.902 175.800 -0.007 0.000 1.077 173 F CA 1.063 59.055 58.000 -0.013 0.000 1.348 173 F CB -0.564 38.445 39.000 0.015 0.000 1.040 173 F HN 0.192 nan 8.300 nan 0.000 0.509 174 N N 0.938 119.724 118.700 0.142 0.000 2.521 174 N HA -0.004 4.734 4.740 -0.003 0.000 0.188 174 N C 1.271 176.830 175.510 0.081 0.000 1.146 174 N CA 0.913 54.021 53.050 0.097 0.000 0.893 174 N CB 0.021 38.548 38.487 0.068 0.000 0.975 174 N HN 0.477 nan 8.380 nan 0.000 0.451 175 I N -3.564 117.034 120.570 0.048 0.000 4.081 175 I HA 0.210 4.378 4.170 -0.003 0.000 0.333 175 I C 0.985 177.144 176.117 0.069 0.000 1.413 175 I CA -0.006 61.320 61.300 0.044 0.000 1.110 175 I CB 0.084 38.053 38.000 -0.052 0.000 1.082 175 I HN -0.143 nan 8.210 nan 0.000 0.402 176 L N 0.963 122.245 121.223 0.098 0.000 2.609 176 L HA 0.417 4.755 4.340 -0.003 0.000 0.230 176 L C 2.499 179.467 176.870 0.164 0.000 1.087 176 L CA 0.645 55.565 54.840 0.133 0.000 0.874 176 L CB -0.107 42.047 42.059 0.158 0.000 1.114 176 L HN 0.338 nan 8.230 nan 0.000 0.488 177 G N 2.492 111.383 108.800 0.152 0.000 2.631 177 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.219 177 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.219 177 G C -0.648 174.428 174.900 0.293 0.000 1.214 177 G CA 1.094 46.298 45.100 0.173 0.000 0.785 177 G HN 0.276 nan 8.290 nan 0.000 0.596 178 P HA 0.078 nan 4.420 nan 0.000 0.242 178 P C 1.315 178.771 177.300 0.260 0.000 1.197 178 P CA 0.601 63.851 63.100 0.250 0.000 0.765 178 P CB -0.038 31.749 31.700 0.145 0.000 0.936 179 L N -0.419 120.962 121.223 0.262 0.000 2.607 179 L HA 0.145 4.483 4.340 -0.003 0.000 0.228 179 L C 0.964 177.996 176.870 0.270 0.000 1.123 179 L CA 0.716 55.757 54.840 0.334 0.000 0.890 179 L CB -0.331 41.883 42.059 0.260 0.000 1.103 179 L HN 0.041 nan 8.230 nan 0.000 0.468 180 T N -5.008 109.672 114.554 0.209 0.000 3.442 180 T HA 0.129 4.477 4.350 -0.003 0.000 0.295 180 T C 0.154 174.824 174.700 -0.050 0.000 1.007 180 T CA -0.526 61.650 62.100 0.127 0.000 0.962 180 T CB -0.507 68.439 68.868 0.129 0.000 1.187 180 T HN 0.023 nan 8.240 nan 0.000 0.490 181 N N 2.874 121.443 118.700 -0.217 0.000 2.411 181 N HA 0.146 4.884 4.740 -0.003 0.000 0.261 181 N C -1.507 173.810 175.510 -0.321 0.000 1.248 181 N CA -1.248 51.474 53.050 -0.547 0.000 0.885 181 N CB 0.972 39.328 38.487 -0.218 0.000 1.062 181 N HN 0.025 nan 8.380 nan 0.000 0.471 182 P HA -0.057 nan 4.420 nan 0.000 0.221 182 P C 0.264 177.449 177.300 -0.192 0.000 1.150 182 P CA 0.752 63.697 63.100 -0.259 0.000 0.800 182 P CB 0.188 31.686 31.700 -0.337 0.000 0.787 183 A N -0.525 122.161 122.820 -0.224 0.000 2.206 183 A HA 0.007 4.325 4.320 -0.003 0.000 0.211 183 A C 0.973 178.496 177.584 -0.102 0.000 1.158 183 A CA 0.667 52.615 52.037 -0.149 0.000 0.761 183 A CB -1.358 17.548 19.000 -0.157 0.000 0.801 183 A HN 0.175 nan 8.150 nan 0.000 0.473 184 N N -1.958 116.674 118.700 -0.112 0.000 2.740 184 N HA -0.178 4.560 4.740 -0.003 0.000 0.248 184 N C -0.003 175.463 175.510 -0.072 0.000 1.062 184 N CA 0.805 53.789 53.050 -0.110 0.000 0.704 184 N CB -1.858 36.559 38.487 -0.116 0.000 0.968 184 N HN 0.790 nan 8.380 nan 0.000 0.547 185 A N 0.628 123.442 122.820 -0.009 0.000 2.548 185 A HA 0.107 4.425 4.320 -0.003 0.000 0.247 185 A C 1.332 178.977 177.584 0.102 0.000 1.067 185 A CA 0.314 52.393 52.037 0.070 0.000 0.757 185 A CB 0.351 19.421 19.000 0.117 0.000 0.996 185 A HN 0.325 nan 8.150 nan 0.000 0.504 186 K N 1.462 121.882 120.400 0.033 0.000 2.400 186 K HA 0.052 4.370 4.320 -0.003 0.000 0.194 186 K C -0.805 175.637 176.600 -0.263 0.000 1.033 186 K CA 0.786 56.995 56.287 -0.129 0.000 1.021 186 K CB 0.022 32.337 32.500 -0.308 0.000 0.808 186 K HN 0.748 nan 8.250 nan 0.000 0.505 187 Y N 0.490 120.902 120.300 0.187 0.000 2.364 187 Y HA 0.380 4.928 4.550 -0.004 0.000 0.340 187 Y C -0.008 175.972 175.900 0.133 0.000 0.975 187 Y CA -1.074 57.112 58.100 0.144 0.000 1.089 187 Y CB 1.866 40.382 38.460 0.094 0.000 1.192 187 Y HN -0.147 nan 8.280 nan 0.000 0.454 188 Q N 2.964 122.877 119.800 0.187 0.000 2.268 188 Q HA 0.481 4.819 4.340 -0.003 0.000 0.266 188 Q C -2.442 173.587 176.000 0.048 0.000 1.006 188 Q CA -0.752 55.096 55.803 0.075 0.000 0.824 188 Q CB 1.830 30.496 28.738 -0.119 0.000 1.306 188 Q HN 0.685 nan 8.270 nan 0.000 0.424 189 L N 4.632 125.903 121.223 0.081 0.000 2.265 189 L HA 0.653 4.991 4.340 -0.003 0.000 0.289 189 L C -1.275 175.627 176.870 0.053 0.000 1.033 189 L CA -0.120 54.765 54.840 0.076 0.000 0.814 189 L CB 1.113 43.232 42.059 0.100 0.000 1.203 189 L HN 0.947 nan 8.230 nan 0.000 0.423 190 M N 4.935 124.556 119.600 0.034 0.000 2.072 190 M HA 0.598 5.076 4.480 -0.003 0.000 0.331 190 M C -0.001 176.344 176.300 0.076 0.000 1.004 190 M CA -0.464 54.860 55.300 0.041 0.000 0.952 190 M CB 0.967 33.562 32.600 -0.009 0.000 1.511 190 M HN 0.755 nan 8.290 nan 0.000 0.422 191 G N 3.968 112.824 108.800 0.093 0.000 2.390 191 G HA2 0.522 4.480 3.960 -0.003 0.000 0.270 191 G HA3 0.522 4.480 3.960 -0.003 0.000 0.270 191 G C -0.840 174.161 174.900 0.168 0.000 1.211 191 G CA -0.478 44.695 45.100 0.121 0.000 0.842 191 G HN 0.834 nan 8.290 nan 0.000 0.519 192 V N 1.412 121.454 119.914 0.213 0.000 2.638 192 V HA 0.623 4.741 4.120 -0.003 0.000 0.306 192 V C 0.426 176.737 176.094 0.362 0.000 1.052 192 V CA -1.048 61.413 62.300 0.269 0.000 0.885 192 V CB 1.385 33.329 31.823 0.201 0.000 0.999 192 V HN 0.861 nan 8.190 nan 0.000 0.424 193 F N 2.662 122.755 119.950 0.238 0.000 2.780 193 F HA 0.506 5.033 4.527 0.001 0.000 0.299 193 F C 0.730 176.727 175.800 0.330 0.000 1.146 193 F CA 0.399 58.562 58.000 0.270 0.000 1.428 193 F CB -0.096 39.008 39.000 0.172 0.000 1.115 193 F HN 0.636 nan 8.300 nan 0.000 0.583 194 S N -0.391 114.990 115.700 -0.532 0.000 2.571 194 S HA 0.384 4.852 4.470 -0.003 0.000 0.284 194 S C 0.266 174.374 174.600 -0.820 0.000 1.128 194 S CA -0.951 56.753 58.200 -0.826 0.000 0.970 194 S CB 1.984 64.472 63.200 -1.186 0.000 1.039 194 S HN 0.184 nan 8.310 nan 0.000 0.485 195 K N 1.775 121.404 120.400 -1.285 0.000 2.127 195 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 195 K C 0.870 177.135 176.600 -0.558 0.000 1.047 195 K CA 1.959 57.674 56.287 -0.954 0.000 0.927 195 K CB -0.701 31.215 32.500 -0.973 0.000 0.716 195 K HN 0.585 nan 8.250 nan 0.000 0.450 196 D N 0.463 120.507 120.400 -0.594 0.000 2.178 196 D HA -0.125 4.513 4.640 -0.003 0.000 0.201 196 D C 1.515 177.632 176.300 -0.305 0.000 0.980 196 D CA 1.283 55.010 54.000 -0.454 0.000 0.842 196 D CB -0.312 40.177 40.800 -0.518 0.000 0.948 196 D HN 0.590 nan 8.370 nan 0.000 0.472 197 H N -0.330 118.613 119.070 -0.211 0.000 2.553 197 H HA 0.223 4.776 4.556 -0.004 0.000 0.265 197 H C 2.118 177.396 175.328 -0.084 0.000 0.964 197 H CA -0.443 55.529 56.048 -0.126 0.000 1.156 197 H CB 0.634 30.332 29.762 -0.105 0.000 1.411 197 H HN 0.002 nan 8.280 nan 0.000 0.558 198 L N 0.833 122.043 121.223 -0.023 0.000 1.989 198 L HA -0.251 4.087 4.340 -0.003 0.000 0.211 198 L C 2.133 179.013 176.870 0.018 0.000 1.071 198 L CA 2.091 56.935 54.840 0.007 0.000 0.749 198 L CB -0.158 41.887 42.059 -0.023 0.000 0.890 198 L HN 0.358 nan 8.230 nan 0.000 0.431 199 D N -0.662 119.730 120.400 -0.013 0.000 2.097 199 D HA -0.247 4.391 4.640 -0.003 0.000 0.195 199 D C 2.081 178.389 176.300 0.013 0.000 0.989 199 D CA 1.110 55.107 54.000 -0.006 0.000 0.827 199 D CB 0.017 40.799 40.800 -0.030 0.000 0.966 199 D HN 0.159 nan 8.370 nan 0.000 0.456 200 L N 0.191 121.427 121.223 0.022 0.000 2.017 200 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 200 L C 2.112 179.007 176.870 0.041 0.000 1.073 200 L CA 1.576 56.434 54.840 0.030 0.000 0.745 200 L CB -0.613 41.469 42.059 0.039 0.000 0.894 200 L HN 0.228 nan 8.230 nan 0.000 0.432 201 L N -0.900 120.354 121.223 0.053 0.000 2.156 201 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 201 L C 2.606 179.518 176.870 0.070 0.000 1.095 201 L CA 1.181 56.056 54.840 0.058 0.000 0.770 201 L CB -0.653 41.446 42.059 0.066 0.000 0.914 201 L HN 0.475 nan 8.230 nan 0.000 0.439 202 S N -0.386 115.353 115.700 0.065 0.000 2.383 202 S HA -0.172 4.296 4.470 -0.003 0.000 0.227 202 S C 1.919 176.582 174.600 0.105 0.000 1.026 202 S CA 0.726 58.971 58.200 0.074 0.000 0.981 202 S CB -0.220 63.015 63.200 0.059 0.000 0.818 202 S HN 0.352 nan 8.310 nan 0.000 0.472 203 K N 1.270 121.718 120.400 0.080 0.000 2.097 203 K HA 0.081 4.399 4.320 -0.003 0.000 0.205 203 K C 2.472 179.166 176.600 0.157 0.000 1.050 203 K CA 1.272 57.617 56.287 0.097 0.000 0.938 203 K CB -0.239 32.288 32.500 0.045 0.000 0.718 203 K HN 0.365 nan 8.250 nan 0.000 0.442 204 S N 1.149 116.923 115.700 0.123 0.000 2.356 204 S HA -0.154 4.314 4.470 -0.003 0.000 0.223 204 S C 2.194 176.901 174.600 0.178 0.000 1.032 204 S CA 1.266 59.544 58.200 0.130 0.000 1.005 204 S CB -0.273 62.984 63.200 0.095 0.000 0.867 204 S HN 0.426 nan 8.310 nan 0.000 0.449 205 A N 0.695 123.629 122.820 0.188 0.000 1.940 205 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 205 A C 1.948 179.717 177.584 0.308 0.000 1.176 205 A CA 1.688 53.876 52.037 0.251 0.000 0.631 205 A CB -1.039 18.019 19.000 0.097 0.000 0.814 205 A HN 0.587 nan 8.150 nan 0.000 0.446 206 Y N 0.533 120.912 120.300 0.132 0.000 2.256 206 Y HA -0.163 4.391 4.550 0.007 0.000 0.288 206 Y C 1.872 177.833 175.900 0.101 0.000 1.155 206 Y CA 2.128 60.295 58.100 0.112 0.000 1.203 206 Y CB -0.107 38.396 38.460 0.073 0.000 0.980 206 Y HN 0.449 nan 8.280 nan 0.000 0.530 207 E N -0.440 119.815 120.200 0.093 0.000 2.465 207 E HA 0.133 4.481 4.350 -0.003 0.000 0.191 207 E C 0.587 177.180 176.600 -0.012 0.000 1.053 207 E CA -0.072 56.323 56.400 -0.008 0.000 0.869 207 E CB 0.031 29.774 29.700 0.072 0.000 0.977 207 E HN 0.458 nan 8.360 nan 0.000 0.483 208 L N 0.367 121.612 121.223 0.036 0.000 3.066 208 L HA 0.164 4.502 4.340 -0.003 0.000 0.265 208 L C -0.251 176.467 176.870 -0.254 0.000 1.232 208 L CA -0.238 54.583 54.840 -0.031 0.000 1.031 208 L CB 0.480 42.611 42.059 0.121 0.000 1.379 208 L HN 0.000 nan 8.230 nan 0.000 0.563 209 D N 0.374 120.666 120.400 -0.180 0.000 2.716 209 D HA -0.237 4.401 4.640 -0.003 0.000 0.239 209 D C -0.472 175.620 176.300 -0.346 0.000 1.125 209 D CA 0.715 54.571 54.000 -0.239 0.000 0.681 209 D CB -1.072 39.587 40.800 -0.236 0.000 1.070 209 D HN 0.078 nan 8.370 nan 0.000 0.432 210 F N -0.009 119.877 119.950 -0.107 0.000 2.379 210 F HA 0.405 4.930 4.527 -0.003 0.000 0.332 210 F C 1.927 177.616 175.800 -0.184 0.000 1.096 210 F CA -0.917 57.001 58.000 -0.136 0.000 1.105 210 F CB 0.757 39.708 39.000 -0.082 0.000 1.189 210 F HN -0.200 nan 8.300 nan 0.000 0.515 211 N N 1.008 119.621 118.700 -0.145 0.000 2.135 211 N HA -0.072 4.666 4.740 -0.003 0.000 0.186 211 N C -0.097 175.345 175.510 -0.112 0.000 1.027 211 N CA 1.183 54.086 53.050 -0.245 0.000 0.849 211 N CB 0.032 38.159 38.487 -0.601 0.000 1.002 211 N HN 0.459 nan 8.380 nan 0.000 0.425 212 K N 0.095 120.416 120.400 -0.131 0.000 2.615 212 K HA 0.367 4.685 4.320 -0.003 0.000 0.249 212 K C -1.834 174.808 176.600 0.070 0.000 0.977 212 K CA -0.355 55.978 56.287 0.077 0.000 0.833 212 K CB 1.243 33.873 32.500 0.216 0.000 1.208 212 K HN -0.026 nan 8.250 nan 0.000 0.443 213 I N 6.088 126.656 120.570 -0.003 0.000 2.389 213 I HA 0.446 4.614 4.170 -0.003 0.000 0.288 213 I C -1.154 174.949 176.117 -0.022 0.000 0.999 213 I CA -0.871 60.333 61.300 -0.161 0.000 1.129 213 I CB 0.841 38.450 38.000 -0.651 0.000 1.288 213 I HN 0.624 nan 8.210 nan 0.000 0.444 214 I N 8.261 128.852 120.570 0.035 0.000 2.330 214 I HA 0.256 4.424 4.170 -0.003 0.000 0.289 214 I C -0.908 175.247 176.117 0.063 0.000 1.001 214 I CA -0.728 60.632 61.300 0.100 0.000 1.193 214 I CB 1.357 39.470 38.000 0.188 0.000 1.345 214 I HN 0.425 nan 8.210 nan 0.000 0.461 215 L N 7.953 129.216 121.223 0.066 0.000 2.292 215 L HA 0.507 4.845 4.340 -0.003 0.000 0.284 215 L C -0.074 176.860 176.870 0.107 0.000 1.065 215 L CA -0.474 54.410 54.840 0.073 0.000 0.806 215 L CB 1.498 43.598 42.059 0.069 0.000 1.175 215 L HN 0.387 nan 8.230 nan 0.000 0.431 216 V N 0.736 120.721 119.914 0.118 0.000 2.638 216 V HA 0.583 4.701 4.120 -0.003 0.000 0.306 216 V C -1.381 174.828 176.094 0.192 0.000 1.052 216 V CA -0.853 61.527 62.300 0.133 0.000 0.885 216 V CB 1.508 33.377 31.823 0.076 0.000 0.999 216 V HN 0.615 nan 8.190 nan 0.000 0.424 217 Y N 3.424 123.790 120.300 0.110 0.000 2.364 217 Y HA 0.862 5.411 4.550 -0.003 0.000 0.340 217 Y C 0.229 176.220 175.900 0.151 0.000 0.975 217 Y CA -0.329 57.844 58.100 0.121 0.000 1.089 217 Y CB 1.978 40.495 38.460 0.096 0.000 1.192 217 Y HN 1.093 nan 8.280 nan 0.000 0.454 218 G N 5.474 113.884 108.800 -0.651 0.000 2.478 218 G HA2 0.342 4.300 3.960 -0.003 0.000 0.317 218 G HA3 0.342 4.300 3.960 -0.003 0.000 0.317 218 G C -1.213 173.248 174.900 -0.730 0.000 1.259 218 G CA -0.819 43.976 45.100 -0.510 0.000 0.933 218 G HN 0.753 nan 8.290 nan 0.000 0.478 219 E N 2.791 122.732 120.200 -0.430 0.000 2.437 219 E HA 0.021 4.369 4.350 -0.003 0.000 0.263 219 E C -1.303 175.225 176.600 -0.120 0.000 1.030 219 E CA -1.126 55.175 56.400 -0.166 0.000 0.934 219 E CB 1.723 31.436 29.700 0.022 0.000 0.943 219 E HN 0.316 nan 8.360 nan 0.000 0.444 220 P HA 0.037 nan 4.420 nan 0.000 0.240 220 P C 0.187 177.530 177.300 0.071 0.000 1.190 220 P CA 0.507 63.613 63.100 0.011 0.000 0.781 220 P CB 0.572 32.276 31.700 0.007 0.000 0.931 221 G N 0.608 109.424 108.800 0.026 0.000 3.583 221 G HA2 0.263 4.221 3.960 -0.003 0.000 0.233 221 G HA3 0.263 4.221 3.960 -0.003 0.000 0.233 221 G C -0.515 174.509 174.900 0.207 0.000 3.737 221 G CA -0.448 44.773 45.100 0.202 0.000 0.625 221 G HN 0.314 nan 8.290 nan 0.000 0.309 222 I N -2.519 118.079 120.570 0.048 0.000 3.042 222 I HA 0.742 4.910 4.170 -0.003 0.000 0.310 222 I C -0.186 176.009 176.117 0.129 0.000 1.117 222 I CA -1.392 59.984 61.300 0.127 0.000 1.003 222 I CB 2.331 40.382 38.000 0.085 0.000 1.228 222 I HN 0.021 nan 8.210 nan 0.000 0.443 223 D N 1.527 122.043 120.400 0.193 0.000 2.676 223 D HA 0.225 4.863 4.640 -0.003 0.000 0.239 223 D C -0.221 176.147 176.300 0.114 0.000 1.213 223 D CA 0.046 54.160 54.000 0.190 0.000 0.835 223 D CB -0.017 40.911 40.800 0.214 0.000 1.009 223 D HN 0.520 nan 8.370 nan 0.000 0.479 224 E N -0.703 119.545 120.200 0.081 0.000 2.456 224 E HA 0.304 4.652 4.350 -0.003 0.000 0.276 224 E C -0.409 176.207 176.600 0.026 0.000 0.981 224 E CA -1.166 55.263 56.400 0.047 0.000 0.814 224 E CB 2.077 31.836 29.700 0.099 0.000 1.382 224 E HN -0.120 nan 8.360 nan 0.000 0.459 225 V N 1.436 121.346 119.914 -0.006 0.000 2.599 225 V HA -0.012 4.106 4.120 -0.003 0.000 0.300 225 V C 0.861 176.990 176.094 0.059 0.000 1.034 225 V CA 0.183 62.477 62.300 -0.011 0.000 1.115 225 V CB 0.973 32.748 31.823 -0.081 0.000 0.934 225 V HN 0.602 nan 8.190 nan 0.000 0.485 226 S N 7.490 123.191 115.700 0.002 0.000 2.509 226 S HA 0.142 4.609 4.470 -0.003 0.000 0.287 226 S C -0.843 173.768 174.600 0.020 0.000 1.248 226 S CA -0.934 57.260 58.200 -0.011 0.000 1.089 226 S CB 0.681 63.839 63.200 -0.069 0.000 0.900 226 S HN 0.720 nan 8.310 nan 0.000 0.496 227 P HA 0.039 nan 4.420 nan 0.000 0.231 227 P C 1.106 178.358 177.300 -0.081 0.000 1.168 227 P CA 0.631 63.697 63.100 -0.056 0.000 0.779 227 P CB -0.140 31.376 31.700 -0.307 0.000 0.844 228 I N -5.616 114.905 120.570 -0.080 0.000 4.187 228 I HA 0.494 4.662 4.170 -0.003 0.000 0.326 228 I C 0.853 176.944 176.117 -0.043 0.000 1.302 228 I CA 0.017 61.275 61.300 -0.070 0.000 1.196 228 I CB 0.437 38.388 38.000 -0.081 0.000 1.095 228 I HN -0.130 nan 8.210 nan 0.000 0.411 229 G N 1.043 109.820 108.800 -0.038 0.000 2.791 229 G HA2 0.223 4.181 3.960 -0.003 0.000 0.158 229 G HA3 0.223 4.181 3.960 -0.003 0.000 0.158 229 G C -1.391 173.474 174.900 -0.059 0.000 1.193 229 G CA -0.600 44.479 45.100 -0.035 0.000 1.032 229 G HN 0.073 nan 8.290 nan 0.000 0.557 230 N N 1.036 119.686 118.700 -0.083 0.000 2.530 230 N HA 0.444 5.182 4.740 -0.003 0.000 0.273 230 N C -0.742 174.620 175.510 -0.247 0.000 1.173 230 N CA 0.501 53.419 53.050 -0.220 0.000 0.967 230 N CB 1.303 39.595 38.487 -0.325 0.000 1.109 230 N HN 0.312 nan 8.380 nan 0.000 0.453 231 T N 2.492 116.848 114.554 -0.329 0.000 2.792 231 T HA 0.463 4.811 4.350 -0.003 0.000 0.280 231 T C -0.384 174.103 174.700 -0.354 0.000 0.990 231 T CA -0.376 61.590 62.100 -0.222 0.000 0.960 231 T CB 0.230 69.025 68.868 -0.121 0.000 0.939 231 T HN 0.154 nan 8.240 nan 0.000 0.439 232 F N 4.131 124.139 119.950 0.096 0.000 2.436 232 F HA 0.685 5.207 4.527 -0.008 0.000 0.340 232 F C 0.404 176.261 175.800 0.095 0.000 1.113 232 F CA -1.110 56.955 58.000 0.107 0.000 1.022 232 F CB 1.259 40.357 39.000 0.164 0.000 1.128 232 F HN 0.428 nan 8.300 nan 0.000 0.466 233 M N 2.042 121.761 119.600 0.197 0.000 2.575 233 M HA 0.661 5.139 4.480 -0.003 0.000 0.284 233 M C -1.869 174.511 176.300 0.134 0.000 1.253 233 M CA -0.877 54.508 55.300 0.141 0.000 0.861 233 M CB 2.757 35.400 32.600 0.072 0.000 1.733 233 M HN 0.207 nan 8.290 nan 0.000 0.462 234 K N 2.971 123.444 120.400 0.122 0.000 2.413 234 K HA 0.597 4.915 4.320 -0.003 0.000 0.257 234 K C -1.429 175.246 176.600 0.124 0.000 0.946 234 K CA -0.289 56.064 56.287 0.109 0.000 0.823 234 K CB 2.234 34.785 32.500 0.086 0.000 1.109 234 K HN 0.817 nan 8.250 nan 0.000 0.427 235 I N 3.146 123.803 120.570 0.145 0.000 2.304 235 I HA 0.206 4.374 4.170 -0.003 0.000 0.291 235 I C -0.140 176.062 176.117 0.141 0.000 1.018 235 I CA -1.001 60.402 61.300 0.171 0.000 1.260 235 I CB 1.256 39.397 38.000 0.235 0.000 1.390 235 I HN 0.039 nan 8.210 nan 0.000 0.475 236 V N 5.842 125.837 119.914 0.135 0.000 2.513 236 V HA 0.667 4.785 4.120 -0.003 0.000 0.299 236 V C 0.061 176.260 176.094 0.175 0.000 1.035 236 V CA -0.204 62.195 62.300 0.164 0.000 0.889 236 V CB 1.675 33.593 31.823 0.158 0.000 0.988 236 V HN 0.958 nan 8.190 nan 0.000 0.440 237 S N 3.238 119.072 115.700 0.224 0.000 2.727 237 S HA 0.465 4.933 4.470 -0.003 0.000 0.278 237 S C 0.342 175.064 174.600 0.204 0.000 1.186 237 S CA -0.960 57.342 58.200 0.171 0.000 0.836 237 S CB 1.631 64.908 63.200 0.128 0.000 1.186 237 S HN 0.453 nan 8.310 nan 0.000 0.499 238 K N 0.351 120.815 120.400 0.107 0.000 2.152 238 K HA 0.017 4.335 4.320 -0.003 0.000 0.206 238 K C 2.056 178.764 176.600 0.180 0.000 1.048 238 K CA 1.017 57.356 56.287 0.086 0.000 0.933 238 K CB -0.224 32.294 32.500 0.029 0.000 0.721 238 K HN 0.402 nan 8.250 nan 0.000 0.447 239 R N 0.019 120.613 120.500 0.157 0.000 2.189 239 R HA -0.049 4.289 4.340 -0.003 0.000 0.223 239 R C 0.969 177.360 176.300 0.151 0.000 1.092 239 R CA 0.820 57.001 56.100 0.134 0.000 0.989 239 R CB 0.182 30.538 30.300 0.094 0.000 0.876 239 R HN 0.353 nan 8.270 nan 0.000 0.457 240 G N -0.069 108.864 108.800 0.222 0.000 2.250 240 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.252 240 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.252 240 G C -1.301 173.617 174.900 0.030 0.000 1.325 240 G CA -0.931 44.202 45.100 0.055 0.000 1.091 240 G HN 0.035 nan 8.290 nan 0.000 0.476 241 I N 1.291 121.817 120.570 -0.073 0.000 2.389 241 I HA 0.470 4.638 4.170 -0.003 0.000 0.288 241 I C -0.139 175.989 176.117 0.017 0.000 0.999 241 I CA -0.470 60.821 61.300 -0.016 0.000 1.129 241 I CB 1.897 39.855 38.000 -0.071 0.000 1.288 241 I HN 0.561 nan 8.210 nan 0.000 0.444 242 E N 5.496 125.733 120.200 0.063 0.000 2.171 242 E HA 0.309 4.657 4.350 -0.003 0.000 0.271 242 E C -0.994 175.657 176.600 0.086 0.000 0.916 242 E CA -0.676 55.769 56.400 0.075 0.000 0.774 242 E CB 1.786 31.549 29.700 0.104 0.000 1.128 242 E HN 0.493 nan 8.360 nan 0.000 0.403 243 E N 2.177 122.421 120.200 0.073 0.000 2.301 243 E HA 0.368 4.716 4.350 -0.003 0.000 0.275 243 E C -1.473 175.180 176.600 0.088 0.000 1.030 243 E CA -0.487 55.962 56.400 0.082 0.000 0.852 243 E CB 1.438 31.179 29.700 0.068 0.000 1.060 243 E HN 0.189 nan 8.360 nan 0.000 0.401 244 V N 4.191 124.160 119.914 0.092 0.000 2.711 244 V HA 0.322 4.440 4.120 -0.003 0.000 0.304 244 V C -0.744 175.355 176.094 0.009 0.000 1.097 244 V CA -0.944 61.393 62.300 0.062 0.000 0.906 244 V CB 1.973 33.849 31.823 0.088 0.000 1.015 244 V HN 0.579 nan 8.190 nan 0.000 0.427 245 K N 3.573 123.944 120.400 -0.048 0.000 2.244 245 K HA 0.839 5.157 4.320 -0.003 0.000 0.260 245 K C -1.802 174.666 176.600 -0.219 0.000 0.951 245 K CA -0.760 55.416 56.287 -0.186 0.000 0.826 245 K CB 1.835 34.248 32.500 -0.145 0.000 1.108 245 K HN 0.507 nan 8.250 nan 0.000 0.433 246 L N 3.835 124.869 121.223 -0.316 0.000 2.528 246 L HA 0.377 4.715 4.340 -0.003 0.000 0.267 246 L C -1.316 175.401 176.870 -0.254 0.000 0.961 246 L CA -0.374 54.287 54.840 -0.298 0.000 0.866 246 L CB 1.603 43.411 42.059 -0.418 0.000 1.248 246 L HN 0.673 nan 8.230 nan 0.000 0.404 247 N N 2.245 120.828 118.700 -0.195 0.000 2.493 247 N HA 0.232 4.970 4.740 -0.003 0.000 0.275 247 N C 0.845 176.336 175.510 -0.031 0.000 1.186 247 N CA 0.094 53.074 53.050 -0.117 0.000 0.978 247 N CB 1.831 40.261 38.487 -0.095 0.000 1.184 247 N HN 0.503 nan 8.380 nan 0.000 0.487 248 V N 1.575 121.519 119.914 0.049 0.000 2.594 248 V HA -0.185 3.933 4.120 -0.003 0.000 0.253 248 V C 1.918 178.095 176.094 0.138 0.000 1.069 248 V CA 2.541 64.951 62.300 0.183 0.000 1.082 248 V CB -1.130 30.737 31.823 0.073 0.000 0.680 248 V HN 0.997 nan 8.190 nan 0.000 0.469 249 T N -2.757 111.810 114.554 0.021 0.000 2.929 249 T HA -0.181 4.167 4.350 -0.003 0.000 0.271 249 T C 1.415 176.083 174.700 -0.054 0.000 1.085 249 T CA 1.453 63.543 62.100 -0.017 0.000 1.125 249 T CB -0.592 68.258 68.868 -0.030 0.000 0.874 249 T HN 0.529 nan 8.240 nan 0.000 0.494 250 D N 0.799 121.131 120.400 -0.114 0.000 2.310 250 D HA 0.034 4.672 4.640 -0.003 0.000 0.212 250 D C 1.096 177.209 176.300 -0.311 0.000 0.965 250 D CA 0.535 54.400 54.000 -0.225 0.000 0.879 250 D CB -0.509 40.099 40.800 -0.320 0.000 0.921 250 D HN 0.516 nan 8.370 nan 0.000 0.510 251 F N 0.158 120.026 119.950 -0.137 0.000 2.811 251 F HA 0.233 4.758 4.527 -0.003 0.000 0.301 251 F C 1.772 177.339 175.800 -0.388 0.000 1.151 251 F CA 0.354 58.207 58.000 -0.244 0.000 1.412 251 F CB -0.053 38.728 39.000 -0.365 0.000 1.113 251 F HN -0.010 nan 8.300 nan 0.000 0.579 252 G N 1.722 110.458 108.800 -0.107 0.000 2.204 252 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.244 252 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.244 252 G C -0.060 174.764 174.900 -0.127 0.000 1.062 252 G CA 0.275 45.316 45.100 -0.098 0.000 0.798 252 G HN 0.518 nan 8.290 nan 0.000 0.496 253 I N -3.454 117.050 120.570 -0.111 0.000 3.195 253 I HA 0.873 5.041 4.170 -0.003 0.000 0.313 253 I C 0.219 176.324 176.117 -0.020 0.000 1.237 253 I CA -0.930 60.329 61.300 -0.069 0.000 0.963 253 I CB 1.811 39.746 38.000 -0.109 0.000 1.278 253 I HN 0.259 nan 8.210 nan 0.000 0.460 254 S N 0.914 116.616 115.700 0.005 0.000 2.672 254 S HA 0.632 5.100 4.470 -0.003 0.000 0.276 254 S C -2.655 171.948 174.600 0.006 0.000 1.207 254 S CA -1.287 56.917 58.200 0.008 0.000 1.002 254 S CB 0.335 63.545 63.200 0.017 0.000 0.998 254 S HN 0.554 nan 8.310 nan 0.000 0.542 255 P HA 0.099 nan 4.420 nan 0.000 0.263 255 P C -0.889 176.376 177.300 -0.058 0.000 1.168 255 P CA 0.421 63.499 63.100 -0.036 0.000 0.759 255 P CB 0.038 31.712 31.700 -0.044 0.000 0.782 256 I N 5.699 126.210 120.570 -0.098 0.000 2.315 256 I HA 0.224 4.392 4.170 -0.003 0.000 0.291 256 I C -1.837 174.108 176.117 -0.286 0.000 1.006 256 I CA -2.608 58.580 61.300 -0.188 0.000 1.265 256 I CB 1.059 38.978 38.000 -0.135 0.000 1.387 256 I HN 0.172 nan 8.210 nan 0.000 0.475 257 P HA -0.002 nan 4.420 nan 0.000 0.262 257 P C 0.749 177.879 177.300 -0.284 0.000 1.199 257 P CA 0.070 62.984 63.100 -0.310 0.000 0.763 257 P CB 0.883 32.383 31.700 -0.333 0.000 0.790 258 I N 4.045 124.484 120.570 -0.218 0.000 2.264 258 I HA -0.265 3.903 4.170 -0.003 0.000 0.248 258 I C 2.227 178.233 176.117 -0.187 0.000 1.111 258 I CA 1.488 62.656 61.300 -0.221 0.000 1.382 258 I CB -0.437 37.463 38.000 -0.167 0.000 1.060 258 I HN 0.403 nan 8.210 nan 0.000 0.418 259 E N 0.382 120.496 120.200 -0.144 0.000 2.160 259 E HA -0.272 4.076 4.350 -0.003 0.000 0.195 259 E C 1.622 178.163 176.600 -0.098 0.000 0.991 259 E CA 1.142 57.479 56.400 -0.104 0.000 0.810 259 E CB -0.622 29.030 29.700 -0.080 0.000 0.742 259 E HN 0.404 nan 8.360 nan 0.000 0.466 260 K N 0.706 121.033 120.400 -0.122 0.000 2.283 260 K HA 0.044 4.362 4.320 -0.003 0.000 0.202 260 K C 2.207 178.762 176.600 -0.074 0.000 1.048 260 K CA 0.582 56.824 56.287 -0.076 0.000 0.948 260 K CB -0.140 32.324 32.500 -0.061 0.000 0.742 260 K HN 0.322 nan 8.250 nan 0.000 0.458 261 L N 0.423 121.562 121.223 -0.141 0.000 2.567 261 L HA 0.199 4.537 4.340 -0.003 0.000 0.225 261 L C 0.764 177.583 176.870 -0.085 0.000 1.119 261 L CA -0.134 54.616 54.840 -0.150 0.000 0.871 261 L CB -0.026 41.789 42.059 -0.408 0.000 1.036 261 L HN -0.049 nan 8.230 nan 0.000 0.459 262 I N -0.203 120.321 120.570 -0.077 0.000 2.499 262 I HA 0.259 4.427 4.170 -0.003 0.000 0.296 262 I C -0.310 175.789 176.117 -0.030 0.000 0.992 262 I CA -0.334 60.936 61.300 -0.049 0.000 1.297 262 I CB 1.868 39.836 38.000 -0.054 0.000 1.410 262 I HN -0.297 nan 8.210 nan 0.000 0.507 263 V N 4.201 124.103 119.914 -0.019 0.000 2.962 263 V HA 0.283 4.401 4.120 -0.003 0.000 0.313 263 V C -0.111 175.973 176.094 -0.015 0.000 1.099 263 V CA -0.599 61.691 62.300 -0.016 0.000 0.971 263 V CB 2.090 33.906 31.823 -0.011 0.000 1.028 263 V HN 0.950 nan 8.190 nan 0.000 0.430 264 N N 0.362 119.053 118.700 -0.016 0.000 2.171 264 N HA 0.192 4.930 4.740 -0.003 0.000 0.212 264 N C -0.020 175.482 175.510 -0.013 0.000 1.184 264 N CA 0.305 53.346 53.050 -0.014 0.000 0.888 264 N CB 0.858 39.336 38.487 -0.014 0.000 1.038 264 N HN 0.675 nan 8.380 nan 0.000 0.517 265 S N -2.285 113.406 115.700 -0.015 0.000 2.615 265 S HA 0.714 5.182 4.470 -0.003 0.000 0.269 265 S C 0.492 175.081 174.600 -0.018 0.000 1.161 265 S CA -0.471 57.721 58.200 -0.014 0.000 0.817 265 S CB 0.973 64.165 63.200 -0.014 0.000 1.131 265 S HN 0.084 nan 8.310 nan 0.000 0.467 266 A N 0.639 123.448 122.820 -0.018 0.000 1.930 266 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 266 A C 1.938 179.504 177.584 -0.029 0.000 1.175 266 A CA 1.875 53.898 52.037 -0.024 0.000 0.627 266 A CB -1.178 17.808 19.000 -0.023 0.000 0.815 266 A HN 0.976 nan 8.150 nan 0.000 0.443 267 E N -0.409 119.777 120.200 -0.025 0.000 2.106 267 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 267 E C 1.596 178.176 176.600 -0.033 0.000 0.984 267 E CA 1.284 57.668 56.400 -0.027 0.000 0.806 267 E CB -0.131 29.557 29.700 -0.020 0.000 0.750 267 E HN 0.538 nan 8.360 nan 0.000 0.458 268 D N -0.497 119.886 120.400 -0.029 0.000 2.144 268 D HA -0.121 4.517 4.640 -0.003 0.000 0.200 268 D C 1.949 178.225 176.300 -0.040 0.000 0.978 268 D CA 1.187 55.168 54.000 -0.031 0.000 0.833 268 D CB -0.245 40.541 40.800 -0.024 0.000 0.961 268 D HN 0.083 nan 8.370 nan 0.000 0.470 269 S N -1.056 114.620 115.700 -0.039 0.000 2.382 269 S HA -0.103 4.365 4.470 -0.003 0.000 0.228 269 S C 2.006 176.561 174.600 -0.075 0.000 1.027 269 S CA 1.431 59.604 58.200 -0.046 0.000 0.991 269 S CB -0.379 62.800 63.200 -0.036 0.000 0.823 269 S HN 0.356 nan 8.310 nan 0.000 0.469 270 A N 1.259 124.036 122.820 -0.073 0.000 1.873 270 A HA 0.067 4.385 4.320 -0.003 0.000 0.215 270 A C 2.092 179.610 177.584 -0.110 0.000 1.186 270 A CA 1.309 53.292 52.037 -0.091 0.000 0.616 270 A CB -0.720 18.242 19.000 -0.062 0.000 0.823 270 A HN 0.598 nan 8.150 nan 0.000 0.442 271 I N -0.426 120.095 120.570 -0.082 0.000 2.179 271 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 271 I C 2.493 178.547 176.117 -0.104 0.000 1.088 271 I CA 1.561 62.814 61.300 -0.079 0.000 1.357 271 I CB -0.264 37.705 38.000 -0.052 0.000 1.051 271 I HN 0.286 nan 8.210 nan 0.000 0.409 272 K N 0.655 120.996 120.400 -0.099 0.000 2.063 272 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 272 K C 2.096 178.586 176.600 -0.184 0.000 1.048 272 K CA 1.459 57.684 56.287 -0.103 0.000 0.928 272 K CB -0.170 32.291 32.500 -0.065 0.000 0.713 272 K HN 0.302 nan 8.250 nan 0.000 0.442 273 I N 0.397 120.811 120.570 -0.260 0.000 2.163 273 I HA -0.274 3.894 4.170 -0.003 0.000 0.240 273 I C 2.242 177.879 176.117 -0.800 0.000 1.081 273 I CA 0.997 61.990 61.300 -0.512 0.000 1.353 273 I CB -0.235 37.489 38.000 -0.460 0.000 1.054 273 I HN -0.080 nan 8.210 nan 0.000 0.407 274 V N 0.756 120.377 119.914 -0.488 0.000 2.287 274 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 274 V C 2.566 178.544 176.094 -0.193 0.000 1.053 274 V CA 1.889 64.000 62.300 -0.314 0.000 1.027 274 V CB -0.798 30.950 31.823 -0.125 0.000 0.646 274 V HN 0.356 nan 8.190 nan 0.000 0.447 275 R N -0.013 120.394 120.500 -0.155 0.000 2.103 275 R HA -0.221 4.117 4.340 -0.003 0.000 0.242 275 R C 2.431 178.684 176.300 -0.079 0.000 1.142 275 R CA 1.670 57.718 56.100 -0.088 0.000 0.960 275 R CB -0.696 29.561 30.300 -0.073 0.000 0.858 275 R HN 0.561 nan 8.270 nan 0.000 0.439 276 A N 0.613 123.345 122.820 -0.146 0.000 1.908 276 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 276 A C 2.021 179.648 177.584 0.071 0.000 1.181 276 A CA 1.265 53.254 52.037 -0.081 0.000 0.627 276 A CB -0.747 18.168 19.000 -0.142 0.000 0.818 276 A HN 0.315 nan 8.150 nan 0.000 0.445 277 F N -0.461 119.460 119.950 -0.048 0.000 2.186 277 F HA -0.066 4.459 4.527 -0.004 0.000 0.299 277 F C 1.967 177.736 175.800 -0.051 0.000 1.090 277 F CA 0.437 58.403 58.000 -0.057 0.000 1.307 277 F CB -0.230 38.734 39.000 -0.060 0.000 1.019 277 F HN 0.098 nan 8.300 nan 0.000 0.489 278 L N -0.049 121.258 121.223 0.139 0.000 2.456 278 L HA 0.023 4.361 4.340 -0.003 0.000 0.224 278 L C 1.553 178.440 176.870 0.029 0.000 1.148 278 L CA 0.858 55.734 54.840 0.060 0.000 0.825 278 L CB -0.870 41.208 42.059 0.030 0.000 0.937 278 L HN 0.409 nan 8.230 nan 0.000 0.450 279 G N 0.197 109.014 108.800 0.028 0.000 2.149 279 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.235 279 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.235 279 G C 0.688 175.579 174.900 -0.014 0.000 1.018 279 G CA 0.221 45.322 45.100 0.003 0.000 0.728 279 G HN 0.414 nan 8.290 nan 0.000 0.508 280 K N -0.556 119.834 120.400 -0.017 0.000 2.358 280 K HA 0.146 4.464 4.320 -0.003 0.000 0.200 280 K C -0.084 176.495 176.600 -0.034 0.000 1.030 280 K CA -0.035 56.237 56.287 -0.026 0.000 1.097 280 K CB 0.767 33.254 32.500 -0.022 0.000 0.862 280 K HN 0.220 nan 8.250 nan 0.000 0.534 281 D N 1.431 121.809 120.400 -0.036 0.000 2.405 281 D HA 0.037 4.675 4.640 -0.003 0.000 0.264 281 D C 0.365 176.644 176.300 -0.035 0.000 1.240 281 D CA 0.084 54.063 54.000 -0.034 0.000 0.893 281 D CB 0.949 41.734 40.800 -0.026 0.000 1.198 281 D HN -0.127 nan 8.370 nan 0.000 0.514 282 E N 0.689 120.835 120.200 -0.090 0.000 2.204 282 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 282 E C 0.876 177.443 176.600 -0.054 0.000 0.990 282 E CA 0.929 57.269 56.400 -0.099 0.000 0.821 282 E CB 0.229 29.837 29.700 -0.154 0.000 0.750 282 E HN 0.677 nan 8.360 nan 0.000 0.477 283 H N -1.019 118.062 119.070 0.019 0.000 2.333 283 H HA -0.038 4.516 4.556 -0.003 0.000 0.302 283 H C 2.249 177.606 175.328 0.049 0.000 1.075 283 H CA 1.203 57.264 56.048 0.021 0.000 1.348 283 H CB 0.337 30.091 29.762 -0.014 0.000 1.393 283 H HN -0.049 nan 8.280 nan 0.000 0.509 284 V N 1.032 121.043 119.914 0.162 0.000 2.332 284 V HA -0.307 3.811 4.120 -0.003 0.000 0.248 284 V C 2.631 178.805 176.094 0.133 0.000 1.055 284 V CA 1.639 64.024 62.300 0.141 0.000 1.038 284 V CB -0.948 30.906 31.823 0.053 0.000 0.651 284 V HN 0.563 nan 8.190 nan 0.000 0.450 285 A N -0.117 122.750 122.820 0.078 0.000 1.873 285 A HA -0.315 4.003 4.320 -0.003 0.000 0.218 285 A C 2.160 179.788 177.584 0.074 0.000 1.193 285 A CA 2.279 54.352 52.037 0.059 0.000 0.629 285 A CB -0.613 18.404 19.000 0.028 0.000 0.826 285 A HN 0.639 nan 8.150 nan 0.000 0.447 286 E N -1.656 118.624 120.200 0.133 0.000 2.110 286 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 286 E C 1.768 178.505 176.600 0.228 0.000 0.988 286 E CA 1.209 57.739 56.400 0.216 0.000 0.804 286 E CB -0.255 29.597 29.700 0.253 0.000 0.745 286 E HN 0.656 nan 8.360 nan 0.000 0.458 287 F N 1.315 121.279 119.950 0.022 0.000 2.113 287 F HA -0.118 4.406 4.527 -0.004 0.000 0.297 287 F C 1.909 177.686 175.800 -0.039 0.000 1.103 287 F CA 1.044 59.029 58.000 -0.026 0.000 1.248 287 F CB -0.354 38.633 39.000 -0.022 0.000 0.999 287 F HN -0.085 nan 8.300 nan 0.000 0.475 288 I N 0.194 120.737 120.570 -0.046 0.000 2.208 288 I HA -0.362 3.806 4.170 -0.003 0.000 0.245 288 I C 2.426 178.471 176.117 -0.121 0.000 1.097 288 I CA 1.614 62.833 61.300 -0.135 0.000 1.363 288 I CB -0.495 37.498 38.000 -0.012 0.000 1.051 288 I HN 0.085 nan 8.210 nan 0.000 0.413 289 K N 0.739 121.090 120.400 -0.082 0.000 2.103 289 K HA -0.113 4.205 4.320 -0.003 0.000 0.204 289 K C 2.121 178.684 176.600 -0.062 0.000 1.052 289 K CA 1.570 57.773 56.287 -0.140 0.000 0.945 289 K CB -0.208 32.060 32.500 -0.387 0.000 0.722 289 K HN 0.461 nan 8.250 nan 0.000 0.443 290 I N -0.975 119.537 120.570 -0.097 0.000 2.394 290 I HA -0.218 3.950 4.170 -0.003 0.000 0.251 290 I C 1.650 177.554 176.117 -0.354 0.000 1.136 290 I CA 1.399 62.386 61.300 -0.522 0.000 1.425 290 I CB -0.315 37.124 38.000 -0.934 0.000 1.079 290 I HN 0.049 nan 8.210 nan 0.000 0.425 291 N N 1.295 119.851 118.700 -0.240 0.000 2.171 291 N HA -0.099 4.639 4.740 -0.003 0.000 0.184 291 N C 1.866 177.354 175.510 -0.036 0.000 1.021 291 N CA 2.056 55.008 53.050 -0.162 0.000 0.854 291 N CB -0.319 38.002 38.487 -0.276 0.000 0.994 291 N HN 0.445 nan 8.380 nan 0.000 0.426 292 T N 1.673 116.207 114.554 -0.033 0.000 2.720 292 T HA -0.108 4.240 4.350 -0.003 0.000 0.268 292 T C 2.088 176.869 174.700 0.135 0.000 1.037 292 T CA 1.358 63.478 62.100 0.033 0.000 1.144 292 T CB -0.379 68.484 68.868 -0.009 0.000 0.864 292 T HN 0.309 nan 8.240 nan 0.000 0.444 293 A N 1.100 124.030 122.820 0.184 0.000 1.927 293 A HA -0.128 4.190 4.320 -0.003 0.000 0.220 293 A C 2.585 180.452 177.584 0.471 0.000 1.185 293 A CA 1.869 54.131 52.037 0.375 0.000 0.639 293 A CB -1.095 18.250 19.000 0.575 0.000 0.820 293 A HN 0.402 nan 8.150 nan 0.000 0.451 294 V N -0.521 119.627 119.914 0.389 0.000 2.453 294 V HA -0.143 3.975 4.120 -0.003 0.000 0.247 294 V C 2.974 179.289 176.094 0.367 0.000 1.048 294 V CA 1.606 64.153 62.300 0.411 0.000 1.049 294 V CB -1.316 30.627 31.823 0.201 0.000 0.672 294 V HN 0.628 nan 8.190 nan 0.000 0.457 295 A N 0.440 123.406 122.820 0.244 0.000 1.865 295 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 295 A C 2.107 179.818 177.584 0.211 0.000 1.191 295 A CA 1.824 53.980 52.037 0.198 0.000 0.623 295 A CB -0.662 18.417 19.000 0.132 0.000 0.826 295 A HN 0.387 nan 8.150 nan 0.000 0.444 296 L N -1.724 119.636 121.223 0.228 0.000 2.043 296 L HA -0.180 4.158 4.340 -0.003 0.000 0.212 296 L C 2.302 179.302 176.870 0.217 0.000 1.075 296 L CA 1.848 56.817 54.840 0.215 0.000 0.752 296 L CB -1.482 40.737 42.059 0.266 0.000 0.891 296 L HN 0.507 nan 8.230 nan 0.000 0.432 297 F N 0.138 120.186 119.950 0.164 0.000 2.171 297 F HA -0.175 4.349 4.527 -0.005 0.000 0.300 297 F C 2.330 178.198 175.800 0.113 0.000 1.090 297 F CA 1.134 59.204 58.000 0.117 0.000 1.293 297 F CB -0.289 38.824 39.000 0.188 0.000 1.013 297 F HN 0.059 nan 8.300 nan 0.000 0.486 298 A N 0.046 123.004 122.820 0.231 0.000 1.933 298 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 298 A C 2.085 179.695 177.584 0.044 0.000 1.175 298 A CA 1.538 53.669 52.037 0.157 0.000 0.628 298 A CB -1.069 18.069 19.000 0.230 0.000 0.814 298 A HN 0.444 nan 8.150 nan 0.000 0.444 299 L N -0.639 120.563 121.223 -0.036 0.000 2.599 299 L HA 0.011 4.349 4.340 -0.003 0.000 0.230 299 L C -0.152 176.596 176.870 -0.205 0.000 1.141 299 L CA 0.112 54.829 54.840 -0.206 0.000 0.877 299 L CB -0.334 41.638 42.059 -0.146 0.000 1.009 299 L HN 0.308 nan 8.230 nan 0.000 0.447 300 D N -0.148 120.130 120.400 -0.202 0.000 2.837 300 D HA -0.204 4.434 4.640 -0.003 0.000 0.230 300 D C 1.307 177.517 176.300 -0.151 0.000 1.152 300 D CA 0.454 54.314 54.000 -0.235 0.000 0.736 300 D CB -0.449 40.234 40.800 -0.195 0.000 1.084 300 D HN 0.248 nan 8.370 nan 0.000 0.429 301 R N -0.412 120.033 120.500 -0.090 0.000 2.200 301 R HA 0.063 4.401 4.340 -0.003 0.000 0.208 301 R C 1.063 177.331 176.300 -0.054 0.000 1.033 301 R CA 0.699 56.767 56.100 -0.054 0.000 1.000 301 R CB 0.332 30.649 30.300 0.028 0.000 0.906 301 R HN 0.376 nan 8.270 nan 0.000 0.462 302 V N -5.132 114.777 119.914 -0.008 0.000 2.971 302 V HA 0.655 4.773 4.120 -0.003 0.000 0.309 302 V C 0.961 177.086 176.094 0.052 0.000 1.130 302 V CA -0.648 61.672 62.300 0.034 0.000 0.964 302 V CB 1.643 33.550 31.823 0.140 0.000 1.029 302 V HN 0.019 nan 8.190 nan 0.000 0.427 303 G N 1.299 110.121 108.800 0.038 0.000 2.448 303 G HA2 0.222 4.180 3.960 -0.003 0.000 0.218 303 G HA3 0.222 4.180 3.960 -0.003 0.000 0.218 303 G C 0.250 175.226 174.900 0.126 0.000 1.135 303 G CA 1.111 46.241 45.100 0.050 0.000 0.784 303 G HN 1.146 nan 8.290 nan 0.000 0.543 304 D N -2.169 118.258 120.400 0.044 0.000 2.665 304 D HA 0.151 4.789 4.640 -0.003 0.000 0.287 304 D C 0.195 176.350 176.300 -0.241 0.000 1.266 304 D CA -0.868 52.974 54.000 -0.263 0.000 0.830 304 D CB -0.006 40.671 40.800 -0.205 0.000 1.356 304 D HN -0.001 nan 8.370 nan 0.000 0.437 305 F N -0.292 119.568 119.950 -0.149 0.000 2.325 305 F HA 0.045 4.568 4.527 -0.006 0.000 0.299 305 F C 2.671 178.502 175.800 0.051 0.000 1.090 305 F CA 0.283 58.221 58.000 -0.103 0.000 1.392 305 F CB -0.102 38.606 39.000 -0.485 0.000 1.053 305 F HN 0.185 nan 8.300 nan 0.000 0.521 306 R N 1.166 121.735 120.500 0.116 0.000 2.073 306 R HA -0.183 4.155 4.340 -0.003 0.000 0.234 306 R C 2.073 178.520 176.300 0.244 0.000 1.134 306 R CA 1.831 58.027 56.100 0.160 0.000 0.952 306 R CB -0.583 29.752 30.300 0.058 0.000 0.850 306 R HN 0.357 nan 8.270 nan 0.000 0.433 307 E N -1.223 119.079 120.200 0.171 0.000 2.077 307 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 307 E C 1.778 178.535 176.600 0.263 0.000 0.989 307 E CA 1.360 57.866 56.400 0.176 0.000 0.800 307 E CB -0.407 29.351 29.700 0.097 0.000 0.746 307 E HN 0.532 nan 8.360 nan 0.000 0.452 308 G N -0.101 108.884 108.800 0.308 0.000 2.418 308 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.217 308 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.217 308 G C 1.368 176.497 174.900 0.382 0.000 1.158 308 G CA 0.974 46.296 45.100 0.371 0.000 0.771 308 G HN 0.396 nan 8.290 nan 0.000 0.545 309 Y N 1.416 121.908 120.300 0.319 0.000 2.114 309 Y HA -0.118 4.430 4.550 -0.003 0.000 0.284 309 Y C 2.862 178.880 175.900 0.196 0.000 1.143 309 Y CA 2.315 60.569 58.100 0.257 0.000 1.135 309 Y CB -0.165 38.495 38.460 0.334 0.000 0.980 309 Y HN 0.354 nan 8.280 nan 0.000 0.499 310 E N -1.198 119.215 120.200 0.355 0.000 2.058 310 E HA -0.300 4.048 4.350 -0.003 0.000 0.194 310 E C 1.941 178.707 176.600 0.277 0.000 0.997 310 E CA 1.617 58.174 56.400 0.261 0.000 0.801 310 E CB -0.528 29.343 29.700 0.285 0.000 0.746 310 E HN 0.570 nan 8.360 nan 0.000 0.450 311 Y N 0.926 121.330 120.300 0.173 0.000 2.293 311 Y HA -0.090 4.458 4.550 -0.004 0.000 0.291 311 Y C 2.108 178.070 175.900 0.104 0.000 1.137 311 Y CA 0.835 59.043 58.100 0.180 0.000 1.202 311 Y CB -0.450 38.067 38.460 0.096 0.000 0.990 311 Y HN -0.010 nan 8.280 nan 0.000 0.537 312 A N -0.373 122.428 122.820 -0.031 0.000 1.972 312 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 312 A C 1.982 179.426 177.584 -0.233 0.000 1.169 312 A CA 1.946 53.874 52.037 -0.182 0.000 0.635 312 A CB -0.860 18.048 19.000 -0.153 0.000 0.810 312 A HN 0.504 nan 8.150 nan 0.000 0.446 313 D N -1.205 119.055 120.400 -0.233 0.000 2.144 313 D HA -0.152 4.486 4.640 -0.003 0.000 0.200 313 D C 1.814 177.969 176.300 -0.241 0.000 0.978 313 D CA 1.205 55.054 54.000 -0.251 0.000 0.833 313 D CB -0.283 40.359 40.800 -0.264 0.000 0.961 313 D HN 0.611 nan 8.370 nan 0.000 0.470 314 H N -0.168 118.804 119.070 -0.164 0.000 2.321 314 H HA -0.051 4.503 4.556 -0.004 0.000 0.300 314 H C 2.338 177.517 175.328 -0.247 0.000 1.087 314 H CA 0.932 56.884 56.048 -0.161 0.000 1.319 314 H CB -0.162 29.540 29.762 -0.101 0.000 1.379 314 H HN 0.240 nan 8.280 nan 0.000 0.501 315 L N 0.305 121.371 121.223 -0.262 0.000 2.093 315 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 315 L C 2.684 179.399 176.870 -0.259 0.000 1.085 315 L CA 0.706 55.365 54.840 -0.303 0.000 0.755 315 L CB -0.272 41.554 42.059 -0.388 0.000 0.904 315 L HN 0.183 nan 8.230 nan 0.000 0.435 316 I N -0.100 120.331 120.570 -0.232 0.000 2.493 316 I HA -0.258 3.910 4.170 -0.003 0.000 0.254 316 I C 2.206 178.197 176.117 -0.210 0.000 1.160 316 I CA 1.234 62.399 61.300 -0.224 0.000 1.445 316 I CB 0.058 37.991 38.000 -0.111 0.000 1.086 316 I HN 0.315 nan 8.210 nan 0.000 0.433 317 E N 0.417 120.521 120.200 -0.160 0.000 2.347 317 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 317 E C 1.439 177.963 176.600 -0.128 0.000 1.008 317 E CA 0.717 57.047 56.400 -0.116 0.000 0.852 317 E CB 0.155 29.800 29.700 -0.090 0.000 0.783 317 E HN 0.536 nan 8.360 nan 0.000 0.505 318 K N -0.360 119.936 120.400 -0.173 0.000 2.358 318 K HA 0.181 4.499 4.320 -0.003 0.000 0.197 318 K C 1.752 178.200 176.600 -0.253 0.000 1.025 318 K CA -0.023 56.164 56.287 -0.166 0.000 1.104 318 K CB 0.731 33.150 32.500 -0.134 0.000 0.855 318 K HN -0.129 nan 8.250 nan 0.000 0.531 319 S N 1.470 116.913 115.700 -0.429 0.000 2.406 319 S HA -0.066 4.402 4.470 -0.003 0.000 0.228 319 S C 1.675 175.891 174.600 -0.640 0.000 1.020 319 S CA 0.606 58.378 58.200 -0.714 0.000 0.965 319 S CB -0.040 62.358 63.200 -1.337 0.000 0.798 319 S HN 0.184 nan 8.310 nan 0.000 0.488 320 L N 2.301 123.291 121.223 -0.387 0.000 2.093 320 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 320 L C 1.282 178.121 176.870 -0.052 0.000 1.085 320 L CA 1.842 56.657 54.840 -0.041 0.000 0.755 320 L CB -0.748 41.368 42.059 0.095 0.000 0.904 320 L HN 0.050 nan 8.230 nan 0.000 0.435 321 D N -0.659 119.690 120.400 -0.085 0.000 2.144 321 D HA -0.167 4.471 4.640 -0.003 0.000 0.200 321 D C 2.104 178.363 176.300 -0.067 0.000 0.978 321 D CA 0.916 54.881 54.000 -0.058 0.000 0.833 321 D CB 0.021 40.788 40.800 -0.055 0.000 0.961 321 D HN 0.171 nan 8.370 nan 0.000 0.470 322 K N 0.668 120.998 120.400 -0.117 0.000 2.025 322 K HA -0.068 4.250 4.320 -0.003 0.000 0.207 322 K C 1.884 178.426 176.600 -0.097 0.000 1.049 322 K CA 0.524 56.743 56.287 -0.113 0.000 0.933 322 K CB -0.680 31.719 32.500 -0.169 0.000 0.714 322 K HN 0.049 nan 8.250 nan 0.000 0.438 323 L N 1.651 122.805 121.223 -0.116 0.000 2.081 323 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 323 L C 1.941 178.810 176.870 -0.002 0.000 1.080 323 L CA 1.931 56.738 54.840 -0.057 0.000 0.754 323 L CB -0.921 41.160 42.059 0.037 0.000 0.893 323 L HN 0.412 nan 8.230 nan 0.000 0.433 324 N N -0.086 118.614 118.700 0.000 0.000 2.142 324 N HA -0.238 4.500 4.740 -0.003 0.000 0.186 324 N C 1.739 177.262 175.510 0.021 0.000 1.023 324 N CA 1.596 54.655 53.050 0.016 0.000 0.852 324 N CB 0.057 38.549 38.487 0.009 0.000 0.998 324 N HN 0.766 nan 8.380 nan 0.000 0.424 325 E N 0.312 120.519 120.200 0.012 0.000 2.152 325 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 325 E C 2.132 178.764 176.600 0.054 0.000 0.983 325 E CA 0.760 57.175 56.400 0.024 0.000 0.818 325 E CB -0.342 29.367 29.700 0.015 0.000 0.758 325 E HN 0.361 nan 8.360 nan 0.000 0.467 326 I N 1.169 121.779 120.570 0.067 0.000 2.142 326 I HA -0.242 3.926 4.170 -0.003 0.000 0.240 326 I C 2.542 178.769 176.117 0.184 0.000 1.078 326 I CA 1.249 62.639 61.300 0.150 0.000 1.343 326 I CB -0.194 37.878 38.000 0.119 0.000 1.046 326 I HN 0.137 nan 8.210 nan 0.000 0.405 327 I N 0.506 121.166 120.570 0.150 0.000 2.394 327 I HA -0.254 3.914 4.170 -0.003 0.000 0.251 327 I C 2.692 178.841 176.117 0.055 0.000 1.136 327 I CA 1.509 62.890 61.300 0.134 0.000 1.425 327 I CB -0.387 37.683 38.000 0.116 0.000 1.079 327 I HN 0.324 nan 8.210 nan 0.000 0.425 328 S N 0.616 116.343 115.700 0.045 0.000 2.402 328 S HA -0.188 4.280 4.470 -0.003 0.000 0.229 328 S C 1.923 176.533 174.600 0.015 0.000 1.021 328 S CA 0.888 59.102 58.200 0.023 0.000 0.974 328 S CB -0.379 62.834 63.200 0.021 0.000 0.800 328 S HN 0.325 nan 8.310 nan 0.000 0.484 329 M N 1.733 121.351 119.600 0.029 0.000 2.447 329 M HA 0.309 4.787 4.480 -0.003 0.000 0.264 329 M C 0.227 176.520 176.300 -0.011 0.000 1.095 329 M CA 0.697 56.009 55.300 0.021 0.000 1.125 329 M CB -0.422 32.207 32.600 0.048 0.000 1.389 329 M HN 0.438 nan 8.290 nan 0.000 0.459 330 N N 0.404 119.078 118.700 -0.044 0.000 2.751 330 N HA 0.491 5.229 4.740 -0.003 0.000 0.234 330 N C -0.740 174.620 175.510 -0.250 0.000 1.403 330 N CA 0.458 53.407 53.050 -0.168 0.000 0.747 330 N CB 0.483 38.816 38.487 -0.256 0.000 1.326 330 N HN 0.325 nan 8.380 nan 0.000 0.532 331 G N 0.854 109.574 108.800 -0.133 0.000 2.320 331 G HA2 0.073 4.031 3.960 -0.003 0.000 0.274 331 G HA3 0.073 4.031 3.960 -0.003 0.000 0.274 331 G C -2.119 172.762 174.900 -0.032 0.000 1.324 331 G CA -0.848 44.196 45.100 -0.094 0.000 0.957 331 G HN 0.307 nan 8.290 nan 0.000 0.481 332 D N 0.406 120.801 120.400 -0.008 0.000 2.427 332 D HA 0.460 5.098 4.640 -0.003 0.000 0.226 332 D C 1.835 178.143 176.300 0.014 0.000 1.076 332 D CA 0.183 54.184 54.000 0.002 0.000 0.849 332 D CB 1.372 42.174 40.800 0.003 0.000 1.052 332 D HN 0.972 nan 8.370 nan 0.000 0.515 333 V N 2.029 121.951 119.914 0.013 0.000 2.626 333 V HA -0.141 3.977 4.120 -0.003 0.000 0.252 333 V C 1.977 178.079 176.094 0.014 0.000 1.067 333 V CA 2.020 64.331 62.300 0.018 0.000 1.081 333 V CB -1.568 30.264 31.823 0.015 0.000 0.686 333 V HN 0.663 nan 8.190 nan 0.000 0.468 334 T N -1.853 112.707 114.554 0.010 0.000 2.915 334 T HA -0.128 4.220 4.350 -0.003 0.000 0.269 334 T C 1.792 176.497 174.700 0.008 0.000 1.071 334 T CA 1.521 63.626 62.100 0.008 0.000 1.132 334 T CB -0.450 68.421 68.868 0.005 0.000 0.878 334 T HN 0.579 nan 8.240 nan 0.000 0.479 335 K N 0.355 120.762 120.400 0.011 0.000 2.062 335 K HA 0.120 4.438 4.320 -0.003 0.000 0.205 335 K C 2.201 178.808 176.600 0.011 0.000 1.051 335 K CA 0.925 57.218 56.287 0.011 0.000 0.941 335 K CB -0.426 32.082 32.500 0.014 0.000 0.719 335 K HN 0.220 nan 8.250 nan 0.000 0.440 336 L N 2.298 123.532 121.223 0.017 0.000 2.042 336 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 336 L C 1.802 178.680 176.870 0.012 0.000 1.076 336 L CA 1.862 56.713 54.840 0.018 0.000 0.749 336 L CB -0.282 41.795 42.059 0.029 0.000 0.893 336 L HN 0.004 nan 8.230 nan 0.000 0.432 337 K N -1.373 119.033 120.400 0.011 0.000 2.057 337 K HA -0.096 4.222 4.320 -0.003 0.000 0.206 337 K C 1.866 178.468 176.600 0.003 0.000 1.050 337 K CA 1.720 58.012 56.287 0.008 0.000 0.935 337 K CB -0.363 32.141 32.500 0.007 0.000 0.715 337 K HN 0.375 nan 8.250 nan 0.000 0.439 338 T N 1.906 116.462 114.554 0.002 0.000 2.720 338 T HA -0.119 4.229 4.350 -0.003 0.000 0.268 338 T C 1.784 176.481 174.700 -0.005 0.000 1.037 338 T CA 1.008 63.107 62.100 -0.001 0.000 1.144 338 T CB -0.093 68.774 68.868 -0.001 0.000 0.864 338 T HN 0.055 nan 8.240 nan 0.000 0.444 339 I N 1.077 121.643 120.570 -0.006 0.000 2.226 339 I HA -0.093 4.075 4.170 -0.003 0.000 0.245 339 I C 2.566 178.674 176.117 -0.015 0.000 1.100 339 I CA 0.992 62.284 61.300 -0.014 0.000 1.374 339 I CB -1.399 36.591 38.000 -0.018 0.000 1.057 339 I HN 0.129 nan 8.210 nan 0.000 0.413 340 V N 0.562 120.472 119.914 -0.006 0.000 2.407 340 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 340 V C 2.656 178.747 176.094 -0.005 0.000 1.055 340 V CA 1.171 63.469 62.300 -0.003 0.000 1.049 340 V CB -0.520 31.308 31.823 0.008 0.000 0.662 340 V HN 0.194 nan 8.190 nan 0.000 0.455 341 V N -0.493 119.419 119.914 -0.004 0.000 2.358 341 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 341 V C 2.410 178.499 176.094 -0.008 0.000 1.047 341 V CA 1.902 64.199 62.300 -0.005 0.000 1.035 341 V CB -0.601 31.220 31.823 -0.003 0.000 0.658 341 V HN 0.467 nan 8.190 nan 0.000 0.452 342 K N 0.222 120.616 120.400 -0.011 0.000 2.147 342 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 342 K C 2.310 178.899 176.600 -0.019 0.000 1.049 342 K CA 1.553 57.831 56.287 -0.015 0.000 0.936 342 K CB -0.264 32.225 32.500 -0.017 0.000 0.722 342 K HN 0.397 nan 8.250 nan 0.000 0.446 343 S N -0.079 115.608 115.700 -0.021 0.000 2.406 343 S HA 0.063 4.531 4.470 -0.003 0.000 0.224 343 S C 0.843 175.431 174.600 -0.019 0.000 1.030 343 S CA 0.125 58.309 58.200 -0.026 0.000 0.958 343 S CB 0.157 63.337 63.200 -0.034 0.000 0.811 343 S HN 0.157 nan 8.310 nan 0.000 0.489 344 S N 0.000 115.693 115.700 -0.012 0.000 2.498 344 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 344 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 344 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517