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 2gvq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGX XXXGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AVSGKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLFA 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 VKSSG 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 N N 1.607 120.309 118.700 0.002 0.000 2.623 2 N HA -0.116 4.624 4.740 -0.000 0.000 0.271 2 N C 0.199 175.715 175.510 0.009 0.000 1.206 2 N CA 0.816 53.869 53.050 0.005 0.000 0.666 2 N CB -0.674 37.815 38.487 0.004 0.000 0.887 2 N HN 0.532 nan 8.380 nan 0.000 0.554 3 I N 1.106 121.683 120.570 0.012 0.000 2.226 3 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 3 I C 2.225 178.355 176.117 0.021 0.000 1.100 3 I CA 1.037 62.348 61.300 0.019 0.000 1.374 3 I CB -0.801 37.213 38.000 0.022 0.000 1.057 3 I HN 0.467 nan 8.210 nan 0.000 0.413 4 N N 0.797 119.508 118.700 0.017 0.000 2.166 4 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 4 N C 1.830 177.349 175.510 0.015 0.000 1.019 4 N CA 1.127 54.187 53.050 0.016 0.000 0.856 4 N CB -0.101 38.394 38.487 0.013 0.000 0.993 4 N HN 0.495 nan 8.380 nan 0.000 0.426 5 E N 0.739 120.947 120.200 0.013 0.000 2.110 5 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 5 E C 2.010 178.619 176.600 0.015 0.000 0.988 5 E CA 0.662 57.069 56.400 0.012 0.000 0.804 5 E CB 0.095 29.801 29.700 0.009 0.000 0.745 5 E HN 0.329 nan 8.360 nan 0.000 0.458 6 I N 0.445 121.027 120.570 0.019 0.000 2.286 6 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 6 I C 2.471 178.606 176.117 0.030 0.000 1.104 6 I CA 0.300 61.616 61.300 0.026 0.000 1.397 6 I CB -0.190 37.830 38.000 0.032 0.000 1.072 6 I HN 0.215 nan 8.210 nan 0.000 0.417 7 L N 1.356 122.596 121.223 0.029 0.000 2.042 7 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 7 L C 2.364 179.247 176.870 0.022 0.000 1.076 7 L CA 1.959 56.816 54.840 0.029 0.000 0.749 7 L CB -0.578 41.497 42.059 0.028 0.000 0.893 7 L HN 0.058 nan 8.230 nan 0.000 0.432 8 K N -0.509 119.902 120.400 0.018 0.000 2.097 8 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 8 K C 2.178 178.785 176.600 0.013 0.000 1.050 8 K CA 1.488 57.783 56.287 0.014 0.000 0.938 8 K CB -0.209 32.298 32.500 0.011 0.000 0.718 8 K HN 0.285 nan 8.250 nan 0.000 0.442 9 K N 1.189 121.598 120.400 0.015 0.000 2.147 9 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 9 K C 1.827 178.435 176.600 0.014 0.000 1.049 9 K CA 1.008 57.304 56.287 0.014 0.000 0.936 9 K CB 0.071 32.581 32.500 0.017 0.000 0.722 9 K HN 0.081 nan 8.250 nan 0.000 0.446 10 L N 0.555 121.789 121.223 0.017 0.000 2.162 10 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 10 L C 2.112 178.987 176.870 0.009 0.000 1.086 10 L CA 0.188 55.036 54.840 0.014 0.000 0.778 10 L CB -0.217 41.854 42.059 0.021 0.000 0.928 10 L HN 0.143 nan 8.230 nan 0.000 0.446 11 I N 0.392 120.968 120.570 0.010 0.000 2.567 11 I HA -0.205 3.965 4.170 -0.000 0.000 0.257 11 I C 1.433 177.552 176.117 0.004 0.000 1.184 11 I CA 1.233 62.537 61.300 0.007 0.000 1.451 11 I CB -0.961 37.044 38.000 0.009 0.000 1.089 11 I HN 0.376 nan 8.210 nan 0.000 0.441 12 N N 1.289 119.991 118.700 0.005 0.000 2.280 12 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 12 N C 0.260 175.770 175.510 0.000 0.000 1.109 12 N CA 0.057 53.108 53.050 0.002 0.000 0.855 12 N CB 0.279 38.768 38.487 0.003 0.000 0.974 12 N HN 0.254 nan 8.380 nan 0.000 0.482 13 K N -0.163 120.237 120.400 -0.000 0.000 3.192 13 K HA -0.130 4.190 4.320 -0.000 0.000 0.278 13 K C -0.612 175.985 176.600 -0.004 0.000 1.164 13 K CA 0.556 56.840 56.287 -0.004 0.000 0.816 13 K CB -2.001 30.494 32.500 -0.007 0.000 1.256 13 K HN 0.291 nan 8.250 nan 0.000 0.497 14 S N 0.181 115.881 115.700 0.001 0.000 2.480 14 S HA 0.399 4.869 4.470 -0.000 0.000 0.286 14 S C 0.017 174.620 174.600 0.005 0.000 1.180 14 S CA -1.182 57.019 58.200 0.002 0.000 1.075 14 S CB 1.568 64.770 63.200 0.004 0.000 0.996 14 S HN 0.085 nan 8.310 nan 0.000 0.487 15 D N 1.994 122.396 120.400 0.004 0.000 2.368 15 D HA 0.311 4.951 4.640 -0.000 0.000 0.240 15 D C 0.360 176.671 176.300 0.018 0.000 1.169 15 D CA -0.068 53.937 54.000 0.008 0.000 0.906 15 D CB 0.488 41.290 40.800 0.004 0.000 1.187 15 D HN 0.515 nan 8.370 nan 0.000 0.435 16 L N 0.776 122.017 121.223 0.030 0.000 2.387 16 L HA 0.300 4.640 4.340 -0.000 0.000 0.266 16 L C 0.962 177.853 176.870 0.035 0.000 1.059 16 L CA -1.033 53.829 54.840 0.037 0.000 0.801 16 L CB 0.670 42.765 42.059 0.059 0.000 1.223 16 L HN 0.109 nan 8.230 nan 0.000 0.456 17 E N 0.543 120.760 120.200 0.028 0.000 2.371 17 E HA 0.197 4.547 4.350 -0.000 0.000 0.257 17 E C 1.143 177.761 176.600 0.030 0.000 1.134 17 E CA -0.229 56.186 56.400 0.024 0.000 0.919 17 E CB 1.308 31.017 29.700 0.015 0.000 1.025 17 E HN 0.468 nan 8.360 nan 0.000 0.438 18 I N 1.309 121.896 120.570 0.027 0.000 2.069 18 I HA -0.360 3.810 4.170 -0.000 0.000 0.237 18 I C 2.040 178.164 176.117 0.012 0.000 1.053 18 I CA 1.611 62.928 61.300 0.029 0.000 1.311 18 I CB -0.479 37.535 38.000 0.024 0.000 1.030 18 I HN 0.518 nan 8.210 nan 0.000 0.398 19 N N 1.228 119.927 118.700 -0.000 0.000 2.364 19 N HA -0.273 4.467 4.740 -0.000 0.000 0.183 19 N C 1.599 177.094 175.510 -0.024 0.000 1.022 19 N CA 1.531 54.571 53.050 -0.016 0.000 0.883 19 N CB -0.513 37.965 38.487 -0.014 0.000 0.965 19 N HN 0.584 nan 8.380 nan 0.000 0.438 20 E N 0.800 120.994 120.200 -0.010 0.000 2.107 20 E HA -0.030 4.319 4.350 -0.000 0.000 0.191 20 E C 1.878 178.465 176.600 -0.022 0.000 0.982 20 E CA 0.923 57.317 56.400 -0.010 0.000 0.809 20 E CB -0.093 29.611 29.700 0.007 0.000 0.756 20 E HN 0.436 nan 8.360 nan 0.000 0.459 21 A N 1.021 123.840 122.820 -0.002 0.000 1.968 21 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 21 A C 2.024 179.478 177.584 -0.216 0.000 1.169 21 A CA 1.348 53.386 52.037 0.002 0.000 0.638 21 A CB -0.444 18.654 19.000 0.165 0.000 0.812 21 A HN 0.439 nan 8.150 nan 0.000 0.446 22 E N -0.210 119.905 120.200 -0.141 0.000 2.106 22 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 22 E C 1.688 178.173 176.600 -0.191 0.000 0.984 22 E CA 1.202 57.493 56.400 -0.181 0.000 0.806 22 E CB -0.023 29.625 29.700 -0.086 0.000 0.750 22 E HN 0.498 nan 8.360 nan 0.000 0.458 23 E N 0.551 120.673 120.200 -0.130 0.000 2.107 23 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 23 E C 2.143 178.666 176.600 -0.128 0.000 0.982 23 E CA 0.471 56.810 56.400 -0.102 0.000 0.809 23 E CB -0.352 29.312 29.700 -0.060 0.000 0.756 23 E HN 0.274 nan 8.360 nan 0.000 0.459 24 L N 1.247 122.375 121.223 -0.158 0.000 1.989 24 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 24 L C 2.241 178.959 176.870 -0.253 0.000 1.071 24 L CA 2.327 57.077 54.840 -0.150 0.000 0.749 24 L CB -0.993 41.006 42.059 -0.099 0.000 0.890 24 L HN 0.053 nan 8.230 nan 0.000 0.431 25 A N -0.547 121.915 122.820 -0.597 0.000 1.892 25 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 25 A C 2.358 179.810 177.584 -0.220 0.000 1.188 25 A CA 2.338 53.964 52.037 -0.684 0.000 0.631 25 A CB -0.645 17.681 19.000 -1.122 0.000 0.822 25 A HN 0.568 nan 8.150 nan 0.000 0.447 26 K N -0.578 119.715 120.400 -0.179 0.000 2.057 26 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 26 K C 2.366 178.938 176.600 -0.047 0.000 1.049 26 K CA 1.001 57.239 56.287 -0.081 0.000 0.931 26 K CB -0.337 32.120 32.500 -0.072 0.000 0.714 26 K HN 0.462 nan 8.250 nan 0.000 0.440 27 A N 1.766 124.554 122.820 -0.052 0.000 1.865 27 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 27 A C 2.133 179.718 177.584 0.001 0.000 1.191 27 A CA 1.454 53.477 52.037 -0.023 0.000 0.623 27 A CB -0.681 18.307 19.000 -0.020 0.000 0.826 27 A HN 0.167 nan 8.150 nan 0.000 0.444 28 I N -0.345 120.236 120.570 0.018 0.000 2.099 28 I HA -0.275 3.895 4.170 -0.000 0.000 0.239 28 I C 2.295 178.442 176.117 0.051 0.000 1.066 28 I CA 1.691 63.032 61.300 0.068 0.000 1.324 28 I CB -0.501 37.602 38.000 0.170 0.000 1.037 28 I HN 0.275 nan 8.210 nan 0.000 0.401 29 I N 0.318 120.923 120.570 0.058 0.000 2.423 29 I HA -0.255 3.915 4.170 -0.000 0.000 0.254 29 I C 2.370 178.486 176.117 -0.001 0.000 1.151 29 I CA 1.277 62.592 61.300 0.025 0.000 1.421 29 I CB -0.406 37.626 38.000 0.053 0.000 1.079 29 I HN 0.176 nan 8.210 nan 0.000 0.431 30 R N 0.668 121.168 120.500 -0.001 0.000 2.310 30 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 30 R C 1.262 177.557 176.300 -0.008 0.000 0.933 30 R CA 0.588 56.682 56.100 -0.009 0.000 1.054 30 R CB 0.157 30.450 30.300 -0.011 0.000 0.985 30 R HN 0.452 nan 8.270 nan 0.000 0.489 31 G N 1.658 110.456 108.800 -0.004 0.000 2.221 31 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 31 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 31 G C 0.245 175.145 174.900 0.001 0.000 1.041 31 G CA 0.437 45.536 45.100 -0.002 0.000 0.807 31 G HN 0.469 nan 8.290 nan 0.000 0.502 32 E N -1.209 118.993 120.200 0.003 0.000 2.474 32 E HA 0.275 4.625 4.350 -0.000 0.000 0.195 32 E C 0.688 177.293 176.600 0.008 0.000 1.039 32 E CA 0.109 56.510 56.400 0.002 0.000 0.881 32 E CB 0.891 30.589 29.700 -0.002 0.000 0.970 32 E HN 0.391 nan 8.360 nan 0.000 0.486 33 V N 2.525 122.448 119.914 0.015 0.000 2.483 33 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 33 V C -2.226 173.881 176.094 0.023 0.000 1.035 33 V CA -2.244 60.069 62.300 0.022 0.000 0.896 33 V CB 1.409 33.253 31.823 0.035 0.000 0.986 33 V HN -0.038 nan 8.190 nan 0.000 0.447 34 P HA 0.149 nan 4.420 nan 0.000 0.269 34 P C 0.729 178.044 177.300 0.025 0.000 1.209 34 P CA -0.052 63.060 63.100 0.019 0.000 0.776 34 P CB 0.674 32.385 31.700 0.017 0.000 0.876 35 E N 1.096 121.310 120.200 0.022 0.000 2.160 35 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 35 E C 1.666 178.284 176.600 0.030 0.000 0.991 35 E CA 0.957 57.372 56.400 0.026 0.000 0.810 35 E CB -0.285 29.426 29.700 0.018 0.000 0.742 35 E HN 0.463 nan 8.360 nan 0.000 0.466 36 I N 0.834 121.420 120.570 0.025 0.000 2.226 36 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 36 I C 2.233 178.369 176.117 0.032 0.000 1.100 36 I CA 1.078 62.394 61.300 0.025 0.000 1.374 36 I CB -0.109 37.903 38.000 0.020 0.000 1.057 36 I HN 0.138 nan 8.210 nan 0.000 0.413 37 L N -0.587 120.657 121.223 0.034 0.000 2.095 37 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 37 L C 2.545 179.449 176.870 0.057 0.000 1.080 37 L CA 0.612 55.476 54.840 0.040 0.000 0.759 37 L CB -0.471 41.610 42.059 0.036 0.000 0.914 37 L HN 0.040 nan 8.230 nan 0.000 0.439 38 V N -0.631 119.321 119.914 0.064 0.000 2.287 38 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 38 V C 2.753 178.905 176.094 0.096 0.000 1.053 38 V CA 2.150 64.507 62.300 0.093 0.000 1.027 38 V CB -0.449 31.428 31.823 0.090 0.000 0.646 38 V HN 0.487 nan 8.190 nan 0.000 0.447 39 S N -0.154 115.588 115.700 0.070 0.000 2.356 39 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 39 S C 2.124 176.758 174.600 0.056 0.000 1.032 39 S CA 1.767 60.005 58.200 0.062 0.000 1.005 39 S CB -0.357 62.870 63.200 0.044 0.000 0.867 39 S HN 0.618 nan 8.310 nan 0.000 0.449 40 A N 1.202 124.051 122.820 0.048 0.000 1.902 40 A HA 0.046 4.365 4.320 -0.000 0.000 0.217 40 A C 2.160 179.771 177.584 0.045 0.000 1.181 40 A CA 1.474 53.535 52.037 0.040 0.000 0.623 40 A CB -0.739 18.281 19.000 0.034 0.000 0.818 40 A HN 0.635 nan 8.150 nan 0.000 0.443 41 I N -0.262 120.345 120.570 0.061 0.000 2.202 41 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 41 I C 2.342 178.496 176.117 0.062 0.000 1.091 41 I CA 1.031 62.373 61.300 0.070 0.000 1.368 41 I CB -0.350 37.712 38.000 0.102 0.000 1.058 41 I HN 0.289 nan 8.210 nan 0.000 0.410 42 L N -0.048 121.224 121.223 0.081 0.000 2.042 42 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 42 L C 2.576 179.460 176.870 0.023 0.000 1.076 42 L CA 1.115 55.990 54.840 0.058 0.000 0.749 42 L CB -0.718 41.410 42.059 0.115 0.000 0.893 42 L HN 0.117 nan 8.230 nan 0.000 0.432 43 V N -0.048 119.885 119.914 0.031 0.000 2.358 43 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 43 V C 2.747 178.846 176.094 0.008 0.000 1.047 43 V CA 1.647 63.958 62.300 0.018 0.000 1.035 43 V CB -0.756 31.080 31.823 0.022 0.000 0.658 43 V HN 0.456 nan 8.190 nan 0.000 0.452 44 A N -0.178 122.650 122.820 0.012 0.000 1.877 44 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 44 A C 2.156 179.736 177.584 -0.007 0.000 1.186 44 A CA 1.835 53.876 52.037 0.007 0.000 0.620 44 A CB -0.633 18.377 19.000 0.016 0.000 0.822 44 A HN 0.394 nan 8.150 nan 0.000 0.443 45 L N -0.098 121.115 121.223 -0.016 0.000 2.013 45 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 45 L C 2.553 179.386 176.870 -0.062 0.000 1.073 45 L CA 2.446 57.254 54.840 -0.054 0.000 0.753 45 L CB -0.762 41.231 42.059 -0.108 0.000 0.890 45 L HN 0.536 nan 8.230 nan 0.000 0.432 46 R N -1.427 119.045 120.500 -0.047 0.000 2.092 46 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 46 R C 2.148 178.435 176.300 -0.022 0.000 1.119 46 R CA 1.253 57.333 56.100 -0.033 0.000 0.970 46 R CB -0.120 30.171 30.300 -0.015 0.000 0.864 46 R HN 0.332 nan 8.270 nan 0.000 0.440 47 M N 0.115 119.706 119.600 -0.016 0.000 2.492 47 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 47 M C 2.142 178.431 176.300 -0.017 0.000 1.090 47 M CA 1.049 56.341 55.300 -0.012 0.000 1.110 47 M CB 0.060 32.657 32.600 -0.006 0.000 1.407 47 M HN 0.090 nan 8.290 nan 0.000 0.470 48 K N 0.644 121.031 120.400 -0.022 0.000 2.186 48 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 48 K C 0.271 176.851 176.600 -0.034 0.000 1.052 48 K CA 1.118 57.391 56.287 -0.023 0.000 0.965 48 K CB 0.366 32.853 32.500 -0.020 0.000 0.746 48 K HN 0.366 nan 8.250 nan 0.000 0.457 49 G N 3.706 112.480 108.800 -0.044 0.000 3.055 49 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.654 49 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.654 49 G C -0.892 173.966 174.900 -0.070 0.000 1.134 49 G CA -0.287 44.778 45.100 -0.059 0.000 1.049 49 G HN 0.340 nan 8.290 nan 0.000 0.458 50 E N 1.356 121.504 120.200 -0.086 0.000 2.502 50 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 50 E C 0.885 177.434 176.600 -0.085 0.000 0.974 50 E CA 0.418 56.756 56.400 -0.103 0.000 0.936 50 E CB 0.960 30.568 29.700 -0.154 0.000 0.926 50 E HN 1.172 nan 8.360 nan 0.000 0.459 51 S N 1.694 117.357 115.700 -0.061 0.000 2.730 51 S HA 0.205 4.675 4.470 -0.000 0.000 0.284 51 S C 0.974 175.561 174.600 -0.022 0.000 1.153 51 S CA -0.742 57.435 58.200 -0.040 0.000 0.995 51 S CB 2.177 65.365 63.200 -0.020 0.000 1.058 51 S HN 0.630 nan 8.310 nan 0.000 0.552 52 K N 0.752 121.148 120.400 -0.007 0.000 2.044 52 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 52 K C 1.472 178.093 176.600 0.035 0.000 1.049 52 K CA 1.881 58.178 56.287 0.017 0.000 0.927 52 K CB -0.543 31.973 32.500 0.027 0.000 0.713 52 K HN 0.600 nan 8.250 nan 0.000 0.443 53 N N 1.203 119.924 118.700 0.035 0.000 2.104 53 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 53 N C 1.648 177.203 175.510 0.074 0.000 1.024 53 N CA 1.496 54.575 53.050 0.049 0.000 0.853 53 N CB -0.282 38.229 38.487 0.040 0.000 1.008 53 N HN 0.339 nan 8.380 nan 0.000 0.424 54 E N 0.515 120.755 120.200 0.067 0.000 2.051 54 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 54 E C 2.071 178.758 176.600 0.146 0.000 0.991 54 E CA 0.759 57.232 56.400 0.122 0.000 0.799 54 E CB -0.110 29.596 29.700 0.009 0.000 0.748 54 E HN 0.330 nan 8.360 nan 0.000 0.449 55 I N 0.104 120.694 120.570 0.033 0.000 2.179 55 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 55 I C 2.205 178.387 176.117 0.110 0.000 1.088 55 I CA 0.811 62.128 61.300 0.028 0.000 1.357 55 I CB -0.245 37.760 38.000 0.008 0.000 1.051 55 I HN 0.024 nan 8.210 nan 0.000 0.409 56 V N 1.086 121.059 119.914 0.098 0.000 2.332 56 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 56 V C 2.581 178.735 176.094 0.101 0.000 1.055 56 V CA 2.245 64.601 62.300 0.094 0.000 1.038 56 V CB -1.540 30.326 31.823 0.072 0.000 0.651 56 V HN 0.603 nan 8.190 nan 0.000 0.450 57 G N -0.674 108.200 108.800 0.124 0.000 2.459 57 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 57 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 57 G C 1.454 176.400 174.900 0.076 0.000 1.183 57 G CA 1.033 46.186 45.100 0.088 0.000 0.776 57 G HN 0.437 nan 8.290 nan 0.000 0.552 58 F N 1.868 121.793 119.950 -0.041 0.000 2.171 58 F HA 0.049 4.576 4.527 -0.000 0.000 0.300 58 F C 3.049 178.840 175.800 -0.014 0.000 1.090 58 F CA 0.822 58.788 58.000 -0.058 0.000 1.293 58 F CB -0.549 38.349 39.000 -0.171 0.000 1.013 58 F HN 0.251 nan 8.300 nan 0.000 0.486 59 A N 0.228 123.157 122.820 0.182 0.000 1.865 59 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 59 A C 2.319 179.949 177.584 0.077 0.000 1.191 59 A CA 1.838 53.949 52.037 0.124 0.000 0.623 59 A CB -0.731 18.339 19.000 0.117 0.000 0.826 59 A HN 0.317 nan 8.150 nan 0.000 0.444 60 R N -0.617 119.912 120.500 0.049 0.000 2.120 60 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 60 R C 2.430 178.734 176.300 0.006 0.000 1.123 60 R CA 1.018 57.127 56.100 0.014 0.000 0.975 60 R CB -0.426 29.872 30.300 -0.002 0.000 0.866 60 R HN 0.545 nan 8.270 nan 0.000 0.446 61 A N 1.086 123.901 122.820 -0.007 0.000 1.858 61 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 61 A C 2.164 179.763 177.584 0.026 0.000 1.190 61 A CA 1.362 53.382 52.037 -0.029 0.000 0.617 61 A CB -0.418 18.513 19.000 -0.116 0.000 0.827 61 A HN 0.170 nan 8.150 nan 0.000 0.443 62 M N -1.143 118.499 119.600 0.069 0.000 2.117 62 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 62 M C 2.410 178.786 176.300 0.128 0.000 1.065 62 M CA 1.500 56.859 55.300 0.099 0.000 1.114 62 M CB -0.371 32.273 32.600 0.074 0.000 1.361 62 M HN 0.365 nan 8.290 nan 0.000 0.408 63 R N 0.113 120.669 120.500 0.094 0.000 2.083 63 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 63 R C 2.111 178.444 176.300 0.055 0.000 1.137 63 R CA 1.819 57.970 56.100 0.085 0.000 0.951 63 R CB -0.524 29.792 30.300 0.027 0.000 0.851 63 R HN 0.475 nan 8.270 nan 0.000 0.434 64 E N 0.860 121.078 120.200 0.029 0.000 2.204 64 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 64 E C 1.441 178.050 176.600 0.015 0.000 0.990 64 E CA 0.892 57.298 56.400 0.009 0.000 0.821 64 E CB 0.102 29.799 29.700 -0.005 0.000 0.750 64 E HN 0.309 nan 8.360 nan 0.000 0.477 65 L N 0.316 121.563 121.223 0.039 0.000 2.607 65 L HA 0.304 4.644 4.340 -0.000 0.000 0.228 65 L C 0.678 177.578 176.870 0.051 0.000 1.123 65 L CA -0.340 54.521 54.840 0.035 0.000 0.890 65 L CB 0.402 42.485 42.059 0.039 0.000 1.103 65 L HN 0.056 nan 8.230 nan 0.000 0.468 66 A N 0.487 123.355 122.820 0.080 0.000 2.302 66 A HA 0.519 4.839 4.320 -0.000 0.000 0.285 66 A C -0.041 177.511 177.584 -0.053 0.000 1.105 66 A CA -0.432 51.624 52.037 0.032 0.000 0.816 66 A CB 0.326 19.380 19.000 0.089 0.000 1.067 66 A HN 0.126 nan 8.150 nan 0.000 0.489 67 I N 1.889 122.388 120.570 -0.118 0.000 2.379 67 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 67 I C 0.258 176.388 176.117 0.023 0.000 1.063 67 I CA 0.281 61.528 61.300 -0.088 0.000 1.351 67 I CB 0.578 38.441 38.000 -0.229 0.000 1.410 67 I HN 0.610 nan 8.210 nan 0.000 0.505 68 K N 7.559 127.965 120.400 0.010 0.000 2.156 68 K HA 0.763 5.083 4.320 -0.000 0.000 0.250 68 K C -0.639 175.983 176.600 0.037 0.000 0.955 68 K CA -0.746 55.549 56.287 0.014 0.000 0.855 68 K CB 2.479 34.968 32.500 -0.019 0.000 1.101 68 K HN 0.543 nan 8.250 nan 0.000 0.434 69 I N -2.420 118.157 120.570 0.012 0.000 2.865 69 I HA 0.404 4.574 4.170 -0.000 0.000 0.302 69 I C -1.194 174.912 176.117 -0.018 0.000 1.140 69 I CA -0.823 60.486 61.300 0.016 0.000 1.021 69 I CB 2.336 40.354 38.000 0.030 0.000 1.233 69 I HN 0.479 nan 8.210 nan 0.000 0.427 70 D N 4.933 125.328 120.400 -0.009 0.000 2.373 70 D HA 0.461 5.101 4.640 -0.000 0.000 0.227 70 D C -0.950 175.345 176.300 -0.008 0.000 1.091 70 D CA -0.247 53.745 54.000 -0.014 0.000 0.840 70 D CB 1.842 42.637 40.800 -0.008 0.000 1.060 70 D HN 0.517 nan 8.370 nan 0.000 0.502 71 V N 6.860 126.767 119.914 -0.011 0.000 3.317 71 V HA 0.115 4.235 4.120 -0.000 0.000 0.363 71 V C -1.724 174.384 176.094 0.024 0.000 1.205 71 V CA -0.807 61.495 62.300 0.005 0.000 1.598 71 V CB 1.306 33.124 31.823 -0.008 0.000 0.958 71 V HN 0.485 nan 8.190 nan 0.000 0.534 72 P HA -0.108 nan 4.420 nan 0.000 0.223 72 P C 0.990 178.388 177.300 0.163 0.000 1.151 72 P CA 1.194 64.328 63.100 0.058 0.000 0.787 72 P CB 0.200 31.916 31.700 0.026 0.000 0.788 73 N N 0.182 118.965 118.700 0.138 0.000 2.515 73 N HA 0.011 4.751 4.740 -0.000 0.000 0.185 73 N C 0.809 176.393 175.510 0.124 0.000 1.109 73 N CA 0.122 53.264 53.050 0.152 0.000 0.903 73 N CB -0.456 38.069 38.487 0.064 0.000 0.969 73 N HN 0.037 nan 8.380 nan 0.000 0.450 74 A N 1.054 123.952 122.820 0.130 0.000 2.287 74 A HA 0.585 4.904 4.320 -0.000 0.000 0.273 74 A C -0.081 177.616 177.584 0.188 0.000 1.091 74 A CA -0.623 51.476 52.037 0.103 0.000 0.817 74 A CB 0.576 19.606 19.000 0.051 0.000 1.069 74 A HN 0.314 nan 8.150 nan 0.000 0.492 75 I N -0.214 120.441 120.570 0.141 0.000 2.693 75 I HA 0.533 4.703 4.170 -0.000 0.000 0.303 75 I C -1.207 174.989 176.117 0.131 0.000 1.025 75 I CA -0.545 60.867 61.300 0.186 0.000 1.086 75 I CB 2.011 40.102 38.000 0.152 0.000 1.268 75 I HN 0.783 nan 8.210 nan 0.000 0.440 76 D N 2.795 123.278 120.400 0.139 0.000 2.547 76 D HA 0.600 5.240 4.640 -0.000 0.000 0.231 76 D C -1.477 174.890 176.300 0.112 0.000 1.099 76 D CA -0.051 54.018 54.000 0.115 0.000 0.901 76 D CB 2.309 43.179 40.800 0.116 0.000 1.478 76 D HN 0.554 nan 8.370 nan 0.000 0.471 77 T N -0.364 114.253 114.554 0.106 0.000 3.109 77 T HA 0.831 5.181 4.350 -0.000 0.000 0.311 77 T C -1.017 173.730 174.700 0.078 0.000 1.011 77 T CA -0.596 61.551 62.100 0.078 0.000 1.026 77 T CB 0.956 69.862 68.868 0.064 0.000 1.047 77 T HN 0.647 nan 8.240 nan 0.000 0.448 78 A N 2.119 124.972 122.820 0.054 0.000 2.608 78 A HA 0.973 5.293 4.320 -0.000 0.000 0.292 78 A C 0.070 177.655 177.584 0.002 0.000 1.066 78 A CA -0.511 51.555 52.037 0.049 0.000 0.676 78 A CB 1.111 20.161 19.000 0.083 0.000 1.277 78 A HN 1.411 nan 8.150 nan 0.000 0.413 85 L N 1.077 122.292 121.223 -0.012 0.000 2.202 85 L HA 0.503 4.843 4.340 -0.000 0.000 0.205 85 L C 2.106 178.976 176.870 0.000 0.000 1.083 85 L CA 1.851 56.689 54.840 -0.004 0.000 0.790 85 L CB -0.167 41.896 42.059 0.007 0.000 0.942 85 L HN 0.825 nan 8.230 nan 0.000 0.452 86 G N -0.604 108.207 108.800 0.019 0.000 2.142 86 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.225 86 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.225 86 G C 0.540 175.455 174.900 0.026 0.000 1.015 86 G CA 0.339 45.450 45.100 0.019 0.000 0.716 86 G HN 0.294 nan 8.290 nan 0.000 0.508 87 T N -0.470 114.111 114.554 0.046 0.000 2.856 87 T HA 0.409 4.759 4.350 -0.000 0.000 0.306 87 T C 1.178 175.939 174.700 0.101 0.000 1.062 87 T CA 0.552 62.687 62.100 0.059 0.000 1.083 87 T CB 1.128 70.053 68.868 0.094 0.000 0.984 87 T HN 1.238 nan 8.240 nan 0.000 0.542 88 V N 4.649 124.640 119.914 0.129 0.000 2.872 88 V HA 0.117 4.237 4.120 -0.000 0.000 0.307 88 V C 0.909 177.085 176.094 0.137 0.000 1.072 88 V CA -0.352 62.022 62.300 0.122 0.000 1.148 88 V CB 0.749 32.654 31.823 0.137 0.000 0.954 88 V HN 0.925 nan 8.190 nan 0.000 0.490 89 N N 4.775 123.509 118.700 0.057 0.000 2.671 89 N HA 0.032 4.771 4.740 -0.000 0.000 0.274 89 N C 0.870 176.370 175.510 -0.018 0.000 1.188 89 N CA 0.401 53.469 53.050 0.030 0.000 1.065 89 N CB 1.048 39.541 38.487 0.009 0.000 1.415 89 N HN 0.742 nan 8.380 nan 0.000 0.511 90 V N 1.167 121.046 119.914 -0.059 0.000 2.667 90 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 90 V C 2.304 178.325 176.094 -0.121 0.000 1.065 90 V CA 1.604 63.804 62.300 -0.167 0.000 1.083 90 V CB -0.918 30.611 31.823 -0.489 0.000 0.692 90 V HN 0.575 nan 8.190 nan 0.000 0.468 91 S N 0.796 116.451 115.700 -0.075 0.000 2.383 91 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 91 S C 1.880 176.493 174.600 0.021 0.000 1.030 91 S CA 2.046 60.232 58.200 -0.023 0.000 1.002 91 S CB -1.279 61.927 63.200 0.010 0.000 0.829 91 S HN 0.631 nan 8.310 nan 0.000 0.467 92 T N 2.534 117.096 114.554 0.012 0.000 2.737 92 T HA 0.158 4.508 4.350 -0.000 0.000 0.265 92 T C 2.249 176.953 174.700 0.006 0.000 1.038 92 T CA 1.346 63.457 62.100 0.018 0.000 1.144 92 T CB -0.806 68.038 68.868 -0.040 0.000 0.866 92 T HN 0.634 nan 8.240 nan 0.000 0.434 93 A N 0.870 123.679 122.820 -0.018 0.000 1.930 93 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 93 A C 2.517 180.165 177.584 0.108 0.000 1.175 93 A CA 1.905 53.967 52.037 0.043 0.000 0.627 93 A CB -0.874 18.097 19.000 -0.048 0.000 0.815 93 A HN 0.442 nan 8.150 nan 0.000 0.443 94 S N -0.580 115.133 115.700 0.021 0.000 2.428 94 S HA 0.083 4.553 4.470 -0.000 0.000 0.230 94 S C 2.007 176.623 174.600 0.027 0.000 1.014 94 S CA 1.222 59.422 58.200 0.001 0.000 0.957 94 S CB -0.362 62.809 63.200 -0.049 0.000 0.784 94 S HN 0.740 nan 8.310 nan 0.000 0.499 95 A N 1.544 124.407 122.820 0.070 0.000 1.968 95 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 95 A C 1.933 179.568 177.584 0.086 0.000 1.169 95 A CA 0.894 53.019 52.037 0.147 0.000 0.638 95 A CB -0.439 18.738 19.000 0.294 0.000 0.812 95 A HN 0.548 nan 8.150 nan 0.000 0.446 96 I N 0.468 121.016 120.570 -0.037 0.000 2.163 96 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 96 I C 2.477 178.508 176.117 -0.143 0.000 1.081 96 I CA 1.075 62.271 61.300 -0.173 0.000 1.353 96 I CB -1.506 36.439 38.000 -0.090 0.000 1.054 96 I HN 0.269 nan 8.210 nan 0.000 0.407 97 L N 0.200 121.344 121.223 -0.132 0.000 2.043 97 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 97 L C 2.669 179.460 176.870 -0.130 0.000 1.075 97 L CA 1.629 56.361 54.840 -0.181 0.000 0.752 97 L CB -0.985 40.974 42.059 -0.167 0.000 0.891 97 L HN 0.263 nan 8.230 nan 0.000 0.432 98 L N 0.093 121.280 121.223 -0.060 0.000 2.201 98 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 98 L C 2.805 179.680 176.870 0.007 0.000 1.105 98 L CA 1.276 56.101 54.840 -0.025 0.000 0.775 98 L CB -0.477 41.598 42.059 0.028 0.000 0.913 98 L HN 0.390 nan 8.230 nan 0.000 0.440 99 S N -0.512 115.213 115.700 0.042 0.000 2.469 99 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 99 S C 1.799 176.411 174.600 0.019 0.000 0.998 99 S CA 0.519 58.771 58.200 0.085 0.000 0.957 99 S CB -0.338 62.953 63.200 0.151 0.000 0.764 99 S HN 0.225 nan 8.310 nan 0.000 0.514 100 L N 1.682 122.881 121.223 -0.040 0.000 2.376 100 L HA 0.217 4.557 4.340 -0.000 0.000 0.219 100 L C 1.865 178.712 176.870 -0.038 0.000 1.133 100 L CA 0.947 55.752 54.840 -0.058 0.000 0.816 100 L CB -0.059 41.931 42.059 -0.114 0.000 0.933 100 L HN 0.591 nan 8.230 nan 0.000 0.449 101 V N -4.925 114.970 119.914 -0.031 0.000 3.372 101 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 101 V C 0.129 176.226 176.094 0.004 0.000 1.530 101 V CA -0.421 61.876 62.300 -0.005 0.000 1.080 101 V CB 0.131 31.951 31.823 -0.005 0.000 0.929 101 V HN 0.382 nan 8.190 nan 0.000 0.455 102 N N 0.963 119.668 118.700 0.007 0.000 3.171 102 N HA 0.304 5.044 4.740 -0.000 0.000 0.239 102 N C -3.496 172.032 175.510 0.030 0.000 1.275 102 N CA -0.618 52.434 53.050 0.002 0.000 0.920 102 N CB 2.943 41.416 38.487 -0.024 0.000 1.554 102 N HN 0.007 nan 8.380 nan 0.000 0.504 103 P HA 0.115 nan 4.420 nan 0.000 0.271 103 P C -0.662 176.670 177.300 0.053 0.000 1.220 103 P CA -0.106 63.021 63.100 0.044 0.000 0.768 103 P CB 0.816 32.534 31.700 0.030 0.000 0.848 104 V N 3.437 123.392 119.914 0.068 0.000 2.409 104 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 104 V C 0.432 176.472 176.094 -0.089 0.000 1.020 104 V CA -0.620 61.715 62.300 0.058 0.000 0.848 104 V CB 1.560 33.508 31.823 0.209 0.000 0.990 104 V HN 0.669 nan 8.190 nan 0.000 0.430 105 A N 4.411 127.183 122.820 -0.080 0.000 2.802 105 A HA 0.576 4.896 4.320 -0.000 0.000 0.344 105 A C -0.101 177.407 177.584 -0.127 0.000 1.215 105 A CA -0.667 51.273 52.037 -0.162 0.000 0.821 105 A CB 0.171 19.099 19.000 -0.120 0.000 1.099 105 A HN 0.747 nan 8.150 nan 0.000 0.479 106 K N 1.661 121.963 120.400 -0.163 0.000 2.416 106 K HA 0.079 4.399 4.320 -0.000 0.000 0.283 106 K C -0.246 176.333 176.600 -0.035 0.000 1.037 106 K CA 0.397 56.694 56.287 0.016 0.000 0.995 106 K CB -0.150 32.457 32.500 0.180 0.000 0.938 106 K HN 0.723 nan 8.250 nan 0.000 0.475 107 H N 2.814 121.835 119.070 -0.080 0.000 2.519 107 H HA 0.537 5.093 4.556 -0.000 0.000 0.316 107 H C -0.455 174.878 175.328 0.007 0.000 1.065 107 H CA -0.665 55.296 56.048 -0.144 0.000 1.264 107 H CB 1.003 30.746 29.762 -0.032 0.000 1.413 107 H HN 0.845 nan 8.280 nan 0.000 0.465 108 G N 3.713 112.415 108.800 -0.164 0.000 2.649 108 G HA2 0.142 4.102 3.960 -0.000 0.000 0.290 108 G HA3 0.142 4.102 3.960 -0.000 0.000 0.290 108 G C -1.622 173.474 174.900 0.327 0.000 1.426 108 G CA -0.655 44.557 45.100 0.186 0.000 0.794 108 G HN 0.598 nan 8.290 nan 0.000 0.483 109 N N -1.120 117.799 118.700 0.366 0.000 3.102 109 N HA 0.508 5.248 4.740 -0.000 0.000 0.299 109 N C -0.555 175.173 175.510 0.365 0.000 1.482 109 N CA -0.726 52.594 53.050 0.450 0.000 0.785 109 N CB 2.125 40.751 38.487 0.232 0.000 1.680 109 N HN 0.503 nan 8.380 nan 0.000 0.594 110 R N -0.083 120.638 120.500 0.368 0.000 2.549 110 R HA 0.748 5.088 4.340 -0.000 0.000 0.267 110 R C -0.549 175.846 176.300 0.158 0.000 1.045 110 R CA -0.742 55.484 56.100 0.210 0.000 1.115 110 R CB 0.934 31.363 30.300 0.215 0.000 1.121 110 R HN 0.557 nan 8.270 nan 0.000 0.543 111 A N 0.868 123.752 122.820 0.106 0.000 2.340 111 A HA 0.370 4.690 4.320 -0.000 0.000 0.331 111 A C 0.899 178.524 177.584 0.070 0.000 1.140 111 A CA -0.781 51.308 52.037 0.085 0.000 0.801 111 A CB 1.311 20.353 19.000 0.070 0.000 1.234 111 A HN 0.533 nan 8.150 nan 0.000 0.469 112 V N 1.334 121.284 119.914 0.061 0.000 2.323 112 V HA -0.100 4.020 4.120 -0.000 0.000 0.244 112 V C 1.368 177.483 176.094 0.035 0.000 1.041 112 V CA 2.015 64.344 62.300 0.047 0.000 1.025 112 V CB -0.607 31.240 31.823 0.040 0.000 0.656 112 V HN 0.758 nan 8.190 nan 0.000 0.451 113 S N 1.271 116.989 115.700 0.031 0.000 3.455 113 S HA 0.405 4.875 4.470 -0.000 0.000 0.288 113 S C 0.936 175.548 174.600 0.021 0.000 1.231 113 S CA 0.369 58.581 58.200 0.020 0.000 1.031 113 S CB -0.632 62.576 63.200 0.013 0.000 1.570 113 S HN 0.898 nan 8.310 nan 0.000 0.519 114 G N 3.228 112.040 108.800 0.019 0.000 2.261 114 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 114 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 114 G C -0.248 174.662 174.900 0.017 0.000 0.572 114 G CA -0.563 44.546 45.100 0.016 0.000 1.011 114 G HN 0.617 nan 8.290 nan 0.000 0.328 115 K N 0.987 121.399 120.400 0.019 0.000 4.918 115 K HA -0.152 4.168 4.320 -0.000 0.000 0.303 115 K C 1.371 177.979 176.600 0.013 0.000 0.665 115 K CA 1.288 57.584 56.287 0.015 0.000 0.792 115 K CB -0.769 31.732 32.500 0.002 0.000 2.088 115 K HN 0.589 nan 8.250 nan 0.000 0.354 116 S N -0.447 115.268 115.700 0.025 0.000 2.741 116 S HA 0.161 4.631 4.470 -0.000 0.000 0.245 116 S C 1.139 175.760 174.600 0.035 0.000 1.083 116 S CA 0.026 58.244 58.200 0.030 0.000 0.873 116 S CB 0.446 63.672 63.200 0.043 0.000 0.814 116 S HN 0.746 nan 8.310 nan 0.000 0.476 117 G N 2.271 111.101 108.800 0.050 0.000 2.568 117 G HA2 0.149 4.109 3.960 -0.000 0.000 0.231 117 G HA3 0.149 4.109 3.960 -0.000 0.000 0.231 117 G C 0.947 175.864 174.900 0.028 0.000 1.261 117 G CA 0.368 45.508 45.100 0.068 0.000 0.855 117 G HN 0.431 nan 8.290 nan 0.000 0.576 118 S N 0.889 116.618 115.700 0.049 0.000 2.423 118 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 118 S C 2.478 176.949 174.600 -0.215 0.000 1.014 118 S CA 1.229 59.408 58.200 -0.035 0.000 0.965 118 S CB -0.172 63.065 63.200 0.061 0.000 0.785 118 S HN 1.055 nan 8.310 nan 0.000 0.495 119 A N 2.534 125.294 122.820 -0.099 0.000 1.930 119 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 119 A C 1.969 179.406 177.584 -0.244 0.000 1.175 119 A CA 1.468 53.338 52.037 -0.278 0.000 0.627 119 A CB -0.647 18.328 19.000 -0.042 0.000 0.815 119 A HN 0.517 nan 8.150 nan 0.000 0.443 120 D N -0.122 120.210 120.400 -0.114 0.000 2.144 120 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 120 D C 2.085 178.323 176.300 -0.103 0.000 0.978 120 D CA 1.515 55.465 54.000 -0.084 0.000 0.833 120 D CB -0.249 40.534 40.800 -0.028 0.000 0.961 120 D HN 0.271 nan 8.370 nan 0.000 0.470 121 V N 1.447 121.290 119.914 -0.119 0.000 2.323 121 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 121 V C 2.731 178.733 176.094 -0.153 0.000 1.041 121 V CA 0.964 63.192 62.300 -0.119 0.000 1.025 121 V CB -0.509 31.247 31.823 -0.112 0.000 0.656 121 V HN 0.137 nan 8.190 nan 0.000 0.451 122 L N -0.012 121.065 121.223 -0.244 0.000 2.042 122 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 122 L C 2.621 179.424 176.870 -0.112 0.000 1.076 122 L CA 2.075 56.759 54.840 -0.260 0.000 0.749 122 L CB -0.527 41.196 42.059 -0.561 0.000 0.893 122 L HN 0.448 nan 8.230 nan 0.000 0.432 123 E N 0.206 120.330 120.200 -0.127 0.000 2.077 123 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 123 E C 2.233 178.809 176.600 -0.040 0.000 0.989 123 E CA 1.187 57.551 56.400 -0.059 0.000 0.800 123 E CB -0.031 29.616 29.700 -0.088 0.000 0.746 123 E HN 0.459 nan 8.360 nan 0.000 0.452 124 A N 1.017 123.802 122.820 -0.058 0.000 1.940 124 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 124 A C 2.068 179.630 177.584 -0.038 0.000 1.176 124 A CA 1.015 53.025 52.037 -0.046 0.000 0.631 124 A CB -0.462 18.505 19.000 -0.054 0.000 0.814 124 A HN 0.315 nan 8.150 nan 0.000 0.446 125 L N -1.816 119.382 121.223 -0.041 0.000 2.275 125 L HA 0.031 4.371 4.340 -0.000 0.000 0.215 125 L C 1.964 178.838 176.870 0.007 0.000 1.119 125 L CA 1.962 56.787 54.840 -0.025 0.000 0.790 125 L CB -1.347 40.691 42.059 -0.035 0.000 0.919 125 L HN 0.716 nan 8.230 nan 0.000 0.443 126 G N -2.443 106.369 108.800 0.021 0.000 2.229 126 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.189 126 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.189 126 G C 0.233 175.163 174.900 0.049 0.000 1.000 126 G CA -0.113 45.001 45.100 0.023 0.000 0.663 126 G HN 0.261 nan 8.290 nan 0.000 0.493 127 Y N 1.811 122.081 120.300 -0.049 0.000 2.480 127 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 127 Y C 0.620 176.499 175.900 -0.036 0.000 1.220 127 Y CA 0.400 58.483 58.100 -0.027 0.000 1.430 127 Y CB 0.724 39.163 38.460 -0.034 0.000 1.311 127 Y HN 0.207 nan 8.280 nan 0.000 0.575 128 N N 6.308 124.816 118.700 -0.320 0.000 2.678 128 N HA 0.076 4.816 4.740 -0.000 0.000 0.231 128 N C 0.635 176.139 175.510 -0.010 0.000 1.038 128 N CA -0.280 52.679 53.050 -0.152 0.000 0.932 128 N CB -0.270 38.101 38.487 -0.194 0.000 1.176 128 N HN 0.747 nan 8.380 nan 0.000 0.511 129 I N 0.114 120.796 120.570 0.186 0.000 2.530 129 I HA -0.033 4.137 4.170 -0.000 0.000 0.257 129 I C 0.184 176.478 176.117 0.296 0.000 1.179 129 I CA 0.976 62.474 61.300 0.330 0.000 1.440 129 I CB -0.151 37.835 38.000 -0.023 0.000 1.087 129 I HN 0.359 nan 8.210 nan 0.000 0.440 130 I N 3.190 123.816 120.570 0.093 0.000 2.294 130 I HA 0.166 4.336 4.170 -0.000 0.000 0.295 130 I C -0.703 175.337 176.117 -0.128 0.000 1.098 130 I CA -0.305 60.955 61.300 -0.067 0.000 1.277 130 I CB 0.847 38.734 38.000 -0.189 0.000 1.434 130 I HN -0.060 nan 8.210 nan 0.000 0.498 131 V N 8.592 128.499 119.914 -0.011 0.000 2.350 131 V HA 0.302 4.422 4.120 -0.000 0.000 0.285 131 V C -2.247 173.943 176.094 0.161 0.000 1.014 131 V CA -1.997 60.358 62.300 0.091 0.000 0.831 131 V CB 1.203 33.167 31.823 0.235 0.000 1.000 131 V HN 0.522 nan 8.190 nan 0.000 0.433 132 P HA 0.128 nan 4.420 nan 0.000 0.268 132 P C -1.639 175.802 177.300 0.234 0.000 1.204 132 P CA -1.094 62.134 63.100 0.214 0.000 0.768 132 P CB 0.389 32.164 31.700 0.124 0.000 0.842 133 P HA -0.305 nan 4.420 nan 0.000 0.218 133 P C 1.257 178.647 177.300 0.150 0.000 1.154 133 P CA 1.911 65.160 63.100 0.249 0.000 0.872 133 P CB -0.052 31.739 31.700 0.153 0.000 0.790 134 E N 0.979 121.240 120.200 0.101 0.000 2.051 134 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 134 E C 2.256 178.899 176.600 0.072 0.000 0.991 134 E CA 1.201 57.643 56.400 0.070 0.000 0.799 134 E CB -1.036 28.694 29.700 0.050 0.000 0.748 134 E HN 0.246 nan 8.360 nan 0.000 0.449 135 R N 0.954 121.502 120.500 0.079 0.000 2.189 135 R HA 0.043 4.383 4.340 -0.000 0.000 0.218 135 R C 2.357 178.709 176.300 0.086 0.000 1.074 135 R CA 1.006 57.148 56.100 0.069 0.000 0.991 135 R CB -0.211 30.123 30.300 0.056 0.000 0.883 135 R HN 0.265 nan 8.270 nan 0.000 0.457 136 A N 1.384 124.277 122.820 0.121 0.000 1.865 136 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 136 A C 2.050 179.678 177.584 0.072 0.000 1.191 136 A CA 1.759 53.869 52.037 0.121 0.000 0.623 136 A CB -0.501 18.606 19.000 0.178 0.000 0.826 136 A HN 0.363 nan 8.150 nan 0.000 0.444 137 K N -0.228 120.211 120.400 0.066 0.000 2.103 137 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 137 K C 2.068 178.694 176.600 0.043 0.000 1.048 137 K CA 1.801 58.114 56.287 0.043 0.000 0.930 137 K CB -0.155 32.369 32.500 0.040 0.000 0.716 137 K HN 0.666 nan 8.250 nan 0.000 0.444 138 E N 0.472 120.701 120.200 0.048 0.000 2.051 138 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 138 E C 1.940 178.572 176.600 0.053 0.000 0.991 138 E CA 1.209 57.636 56.400 0.045 0.000 0.799 138 E CB -0.096 29.629 29.700 0.041 0.000 0.748 138 E HN 0.327 nan 8.360 nan 0.000 0.449 139 L N 0.514 121.777 121.223 0.066 0.000 2.191 139 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 139 L C 2.463 179.390 176.870 0.095 0.000 1.103 139 L CA 0.476 55.369 54.840 0.088 0.000 0.769 139 L CB -0.219 41.910 42.059 0.116 0.000 0.908 139 L HN 0.137 nan 8.230 nan 0.000 0.438 140 V N 0.111 120.066 119.914 0.069 0.000 2.295 140 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 140 V C 2.199 178.329 176.094 0.059 0.000 1.049 140 V CA 1.843 64.178 62.300 0.057 0.000 1.024 140 V CB -0.643 31.195 31.823 0.026 0.000 0.648 140 V HN 0.532 nan 8.190 nan 0.000 0.447 141 N N 0.184 118.913 118.700 0.048 0.000 2.106 141 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 141 N C 1.804 177.343 175.510 0.047 0.000 1.029 141 N CA 1.089 54.164 53.050 0.041 0.000 0.848 141 N CB -0.329 38.178 38.487 0.033 0.000 1.007 141 N HN 0.391 nan 8.380 nan 0.000 0.423 142 K N 0.621 121.052 120.400 0.053 0.000 1.973 142 K HA -0.053 4.267 4.320 -0.000 0.000 0.212 142 K C 2.125 178.764 176.600 0.065 0.000 1.047 142 K CA 1.872 58.191 56.287 0.053 0.000 0.937 142 K CB -1.139 31.393 32.500 0.053 0.000 0.721 142 K HN 0.465 nan 8.250 nan 0.000 0.440 143 T N -2.545 112.066 114.554 0.095 0.000 3.060 143 T HA 0.106 4.456 4.350 -0.000 0.000 0.249 143 T C 0.638 175.423 174.700 0.143 0.000 1.079 143 T CA 0.257 62.428 62.100 0.118 0.000 1.013 143 T CB -0.191 68.776 68.868 0.165 0.000 0.975 143 T HN 0.370 nan 8.240 nan 0.000 0.518 144 N N -0.426 118.352 118.700 0.130 0.000 2.782 144 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 144 N C -0.855 174.780 175.510 0.210 0.000 1.101 144 N CA 0.424 53.550 53.050 0.126 0.000 0.764 144 N CB -0.878 37.666 38.487 0.094 0.000 1.122 144 N HN 0.619 nan 8.380 nan 0.000 0.561 145 F N 0.159 120.147 119.950 0.064 0.000 2.628 145 F HA 0.663 5.190 4.527 -0.000 0.000 0.309 145 F C -1.480 174.396 175.800 0.125 0.000 1.108 145 F CA -0.584 57.463 58.000 0.079 0.000 0.971 145 F CB 1.823 40.867 39.000 0.072 0.000 1.279 145 F HN -0.232 nan 8.300 nan 0.000 0.441 146 V N 6.464 125.855 119.914 -0.872 0.000 3.000 146 V HA 0.527 4.647 4.120 -0.000 0.000 0.300 146 V C -2.210 173.517 176.094 -0.612 0.000 1.251 146 V CA -0.674 61.332 62.300 -0.489 0.000 0.972 146 V CB 2.023 33.759 31.823 -0.145 0.000 1.065 146 V HN 0.725 nan 8.190 nan 0.000 0.431 147 F N 6.651 126.383 119.950 -0.363 0.000 2.427 147 F HA 0.702 5.229 4.527 -0.000 0.000 0.346 147 F C -0.588 175.205 175.800 -0.011 0.000 1.120 147 F CA -0.876 56.988 58.000 -0.227 0.000 1.033 147 F CB 1.438 40.325 39.000 -0.188 0.000 1.126 147 F HN 0.423 nan 8.300 nan 0.000 0.462 148 L N 8.431 129.207 121.223 -0.745 0.000 2.321 148 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 148 L C -0.286 176.330 176.870 -0.422 0.000 1.050 148 L CA -0.512 53.972 54.840 -0.592 0.000 0.893 148 L CB 0.331 41.952 42.059 -0.729 0.000 1.272 148 L HN 0.624 nan 8.230 nan 0.000 0.435 149 F N 2.482 122.267 119.950 -0.274 0.000 2.571 149 F HA -0.017 4.510 4.527 -0.000 0.000 0.390 149 F C 1.579 177.532 175.800 0.255 0.000 1.043 149 F CA -0.342 57.663 58.000 0.009 0.000 1.164 149 F CB 1.097 40.280 39.000 0.305 0.000 1.049 149 F HN 0.689 nan 8.300 nan 0.000 0.552 150 A N 4.832 127.789 122.820 0.229 0.000 1.892 150 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 150 A C 1.872 179.447 177.584 -0.015 0.000 1.188 150 A CA 1.914 54.079 52.037 0.213 0.000 0.631 150 A CB -0.597 18.441 19.000 0.064 0.000 0.822 150 A HN 0.893 nan 8.150 nan 0.000 0.447 151 Q N -2.830 116.647 119.800 -0.538 0.000 2.500 151 Q HA -0.104 4.236 4.340 -0.000 0.000 0.213 151 Q C 1.499 177.293 176.000 -0.342 0.000 0.974 151 Q CA 1.184 56.680 55.803 -0.511 0.000 0.918 151 Q CB -0.136 28.157 28.738 -0.742 0.000 0.980 151 Q HN 0.880 nan 8.270 nan 0.000 0.505 152 Y N -1.583 118.478 120.300 -0.398 0.000 2.559 152 Y HA 0.009 4.559 4.550 -0.000 0.000 0.279 152 Y C 0.963 176.690 175.900 -0.288 0.000 1.117 152 Y CA 0.382 58.347 58.100 -0.226 0.000 1.263 152 Y CB 0.417 38.853 38.460 -0.041 0.000 1.230 152 Y HN -0.037 nan 8.280 nan 0.000 0.528 153 Y N -0.879 119.325 120.300 -0.161 0.000 2.523 153 Y HA 0.091 4.641 4.550 -0.000 0.000 0.279 153 Y C 0.548 176.134 175.900 -0.525 0.000 1.139 153 Y CA 0.723 58.618 58.100 -0.341 0.000 1.296 153 Y CB 0.152 38.419 38.460 -0.321 0.000 1.045 153 Y HN 0.086 nan 8.280 nan 0.000 0.538 154 H N 0.255 119.334 119.070 0.014 0.000 2.386 154 H HA 0.210 4.766 4.556 -0.000 0.000 0.232 154 H C -1.821 173.458 175.328 -0.081 0.000 1.416 154 H CA -1.801 54.242 56.048 -0.008 0.000 1.285 154 H CB 0.374 30.169 29.762 0.054 0.000 1.625 154 H HN 0.196 nan 8.280 nan 0.000 0.521 155 P HA -0.126 nan 4.420 nan 0.000 0.221 155 P C 1.395 178.660 177.300 -0.058 0.000 1.145 155 P CA 0.939 63.975 63.100 -0.107 0.000 0.795 155 P CB 0.343 31.935 31.700 -0.180 0.000 0.775 156 A N -0.462 122.343 122.820 -0.026 0.000 2.066 156 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 156 A C 2.078 179.641 177.584 -0.035 0.000 1.157 156 A CA 0.942 52.965 52.037 -0.022 0.000 0.670 156 A CB -1.105 17.894 19.000 -0.002 0.000 0.804 156 A HN 0.017 nan 8.150 nan 0.000 0.453 157 M N 0.385 119.967 119.600 -0.029 0.000 2.700 157 M HA -0.098 4.382 4.480 -0.000 0.000 0.249 157 M C 1.779 178.010 176.300 -0.114 0.000 1.082 157 M CA 1.367 56.608 55.300 -0.098 0.000 1.077 157 M CB -0.872 31.680 32.600 -0.081 0.000 1.477 157 M HN 0.740 nan 8.290 nan 0.000 0.529 158 K N -1.000 119.354 120.400 -0.076 0.000 2.296 158 K HA -0.032 4.288 4.320 -0.000 0.000 0.200 158 K C 1.193 177.754 176.600 -0.065 0.000 1.048 158 K CA 0.846 57.094 56.287 -0.066 0.000 0.966 158 K CB -0.207 32.265 32.500 -0.047 0.000 0.754 158 K HN 0.137 nan 8.250 nan 0.000 0.466 159 N N 0.962 119.622 118.700 -0.066 0.000 2.585 159 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 159 N C 0.871 176.341 175.510 -0.066 0.000 1.102 159 N CA 0.917 53.936 53.050 -0.052 0.000 0.920 159 N CB 0.421 38.885 38.487 -0.039 0.000 0.963 159 N HN 0.142 nan 8.380 nan 0.000 0.447 160 V N -0.724 119.119 119.914 -0.119 0.000 3.432 160 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 160 V C 1.936 177.953 176.094 -0.127 0.000 1.464 160 V CA 0.328 62.538 62.300 -0.150 0.000 1.046 160 V CB 0.332 31.945 31.823 -0.350 0.000 0.887 160 V HN 0.080 nan 8.190 nan 0.000 0.441 161 A N 1.323 124.083 122.820 -0.101 0.000 1.873 161 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 161 A C 2.055 179.618 177.584 -0.034 0.000 1.193 161 A CA 2.665 54.662 52.037 -0.066 0.000 0.629 161 A CB -0.878 18.095 19.000 -0.046 0.000 0.826 161 A HN 0.621 nan 8.150 nan 0.000 0.447 162 N N -0.446 118.240 118.700 -0.023 0.000 2.104 162 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 162 N C 1.706 177.215 175.510 -0.001 0.000 1.024 162 N CA 1.681 54.726 53.050 -0.008 0.000 0.853 162 N CB -0.126 38.359 38.487 -0.004 0.000 1.008 162 N HN 0.253 nan 8.380 nan 0.000 0.424 163 V N 1.780 121.693 119.914 -0.001 0.000 2.261 163 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 163 V C 2.456 178.562 176.094 0.019 0.000 1.047 163 V CA 1.570 63.878 62.300 0.015 0.000 1.015 163 V CB -0.570 31.269 31.823 0.027 0.000 0.642 163 V HN 0.357 nan 8.190 nan 0.000 0.446 164 R N 0.206 120.711 120.500 0.008 0.000 2.091 164 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 164 R C 2.339 178.650 176.300 0.019 0.000 1.136 164 R CA 1.765 57.877 56.100 0.021 0.000 0.959 164 R CB -0.452 29.845 30.300 -0.005 0.000 0.856 164 R HN 0.419 nan 8.270 nan 0.000 0.437 165 K N 0.697 121.103 120.400 0.010 0.000 1.991 165 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 165 K C 2.020 178.630 176.600 0.016 0.000 1.049 165 K CA 2.252 58.547 56.287 0.014 0.000 0.932 165 K CB -0.467 32.039 32.500 0.010 0.000 0.717 165 K HN 0.023 nan 8.250 nan 0.000 0.441 166 T N 1.583 116.146 114.554 0.015 0.000 2.684 166 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 166 T C 1.769 176.479 174.700 0.018 0.000 1.036 166 T CA 1.647 63.756 62.100 0.016 0.000 1.148 166 T CB -0.291 68.587 68.868 0.015 0.000 0.863 166 T HN 0.129 nan 8.240 nan 0.000 0.436 167 L N 0.562 121.799 121.223 0.023 0.000 2.042 167 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 167 L C 2.137 179.020 176.870 0.021 0.000 1.076 167 L CA 1.181 56.036 54.840 0.025 0.000 0.749 167 L CB -1.159 40.921 42.059 0.035 0.000 0.893 167 L HN 0.582 nan 8.230 nan 0.000 0.432 168 G N 1.154 109.967 108.800 0.022 0.000 2.249 168 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 168 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 168 G C 0.049 174.957 174.900 0.014 0.000 1.036 168 G CA 0.750 45.860 45.100 0.017 0.000 0.824 168 G HN 0.551 nan 8.290 nan 0.000 0.504 169 I N -4.635 115.948 120.570 0.021 0.000 3.095 169 I HA 0.781 4.951 4.170 -0.000 0.000 0.310 169 I C -0.018 176.115 176.117 0.028 0.000 1.196 169 I CA -2.044 59.266 61.300 0.016 0.000 0.985 169 I CB 1.441 39.450 38.000 0.015 0.000 1.250 169 I HN -0.049 nan 8.210 nan 0.000 0.446 170 R N 1.870 122.382 120.500 0.020 0.000 2.438 170 R HA 0.485 4.825 4.340 -0.000 0.000 0.287 170 R C -0.018 176.306 176.300 0.040 0.000 1.077 170 R CA -0.021 56.098 56.100 0.033 0.000 1.034 170 R CB 1.136 31.445 30.300 0.016 0.000 0.993 170 R HN 0.879 nan 8.270 nan 0.000 0.459 171 T N -1.608 112.983 114.554 0.061 0.000 2.724 171 T HA 0.287 4.637 4.350 -0.000 0.000 0.274 171 T C 1.150 175.838 174.700 -0.021 0.000 0.984 171 T CA -0.940 61.182 62.100 0.037 0.000 1.024 171 T CB 0.697 69.634 68.868 0.115 0.000 1.320 171 T HN 0.555 nan 8.240 nan 0.000 0.555 172 I N -0.530 119.933 120.570 -0.178 0.000 2.454 172 I HA 0.017 4.187 4.170 -0.000 0.000 0.254 172 I C 1.567 177.510 176.117 -0.290 0.000 1.156 172 I CA 1.202 62.293 61.300 -0.349 0.000 1.433 172 I CB -0.205 37.338 38.000 -0.763 0.000 1.082 172 I HN 0.634 nan 8.210 nan 0.000 0.432 173 F N 0.718 120.641 119.950 -0.046 0.000 2.451 173 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 173 F C 2.124 177.934 175.800 0.016 0.000 1.101 173 F CA 0.706 58.711 58.000 0.008 0.000 1.436 173 F CB -0.454 38.565 39.000 0.032 0.000 1.074 173 F HN 0.156 nan 8.300 nan 0.000 0.553 174 N N 0.878 119.678 118.700 0.168 0.000 2.494 174 N HA -0.019 4.721 4.740 -0.000 0.000 0.182 174 N C 1.430 176.999 175.510 0.098 0.000 1.076 174 N CA 1.025 54.152 53.050 0.128 0.000 0.908 174 N CB 0.063 38.616 38.487 0.109 0.000 0.967 174 N HN 0.438 nan 8.380 nan 0.000 0.449 175 I N -3.069 117.540 120.570 0.065 0.000 3.936 175 I HA 0.244 4.414 4.170 -0.000 0.000 0.330 175 I C 0.799 176.948 176.117 0.054 0.000 1.509 175 I CA -0.017 61.310 61.300 0.045 0.000 1.126 175 I CB -0.035 37.988 38.000 0.037 0.000 1.115 175 I HN -0.152 nan 8.210 nan 0.000 0.424 176 L N 0.804 122.074 121.223 0.079 0.000 2.556 176 L HA 0.381 4.721 4.340 -0.000 0.000 0.226 176 L C 2.489 179.436 176.870 0.127 0.000 1.089 176 L CA 0.749 55.650 54.840 0.101 0.000 0.864 176 L CB 0.036 42.167 42.059 0.120 0.000 1.067 176 L HN 0.400 nan 8.230 nan 0.000 0.477 177 G N 2.113 110.982 108.800 0.114 0.000 2.514 177 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 177 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 177 G C -0.481 174.559 174.900 0.233 0.000 1.198 177 G CA 0.919 46.093 45.100 0.124 0.000 0.780 177 G HN 0.270 nan 8.290 nan 0.000 0.565 178 P HA -0.008 nan 4.420 nan 0.000 0.225 178 P C 1.558 178.986 177.300 0.213 0.000 1.148 178 P CA 0.796 63.998 63.100 0.170 0.000 0.779 178 P CB -0.062 31.680 31.700 0.071 0.000 0.780 179 L N -0.405 120.948 121.223 0.217 0.000 2.567 179 L HA 0.095 4.435 4.340 -0.000 0.000 0.225 179 L C 1.230 178.250 176.870 0.249 0.000 1.119 179 L CA 0.971 55.987 54.840 0.294 0.000 0.871 179 L CB -0.541 41.652 42.059 0.224 0.000 1.036 179 L HN 0.049 nan 8.230 nan 0.000 0.459 180 T N -4.385 110.297 114.554 0.214 0.000 3.355 180 T HA 0.138 4.488 4.350 -0.000 0.000 0.276 180 T C 0.215 174.940 174.700 0.043 0.000 1.003 180 T CA -0.566 61.624 62.100 0.150 0.000 0.943 180 T CB -0.577 68.355 68.868 0.106 0.000 1.158 180 T HN 0.018 nan 8.240 nan 0.000 0.513 181 N N 2.802 121.490 118.700 -0.021 0.000 2.365 181 N HA 0.110 4.850 4.740 -0.000 0.000 0.265 181 N C -1.644 173.703 175.510 -0.273 0.000 1.288 181 N CA -1.261 51.640 53.050 -0.248 0.000 0.869 181 N CB 0.882 39.342 38.487 -0.045 0.000 1.071 181 N HN 0.040 nan 8.380 nan 0.000 0.480 182 P HA -0.041 nan 4.420 nan 0.000 0.225 182 P C -0.042 177.119 177.300 -0.231 0.000 1.148 182 P CA 0.796 63.695 63.100 -0.336 0.000 0.779 182 P CB 0.284 31.665 31.700 -0.533 0.000 0.780 183 A N -0.895 121.791 122.820 -0.222 0.000 2.308 183 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 183 A C 0.793 178.324 177.584 -0.088 0.000 1.216 183 A CA 0.171 52.125 52.037 -0.138 0.000 0.864 183 A CB -1.078 17.842 19.000 -0.133 0.000 0.902 183 A HN 0.112 nan 8.150 nan 0.000 0.499 184 N N -1.269 117.372 118.700 -0.098 0.000 2.740 184 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 184 N C 0.001 175.474 175.510 -0.063 0.000 1.062 184 N CA 0.751 53.744 53.050 -0.095 0.000 0.704 184 N CB -1.686 36.745 38.487 -0.093 0.000 0.968 184 N HN 0.764 nan 8.380 nan 0.000 0.547 185 A N 0.557 123.369 122.820 -0.013 0.000 2.511 185 A HA 0.229 4.549 4.320 -0.000 0.000 0.242 185 A C 1.275 178.902 177.584 0.072 0.000 1.069 185 A CA 0.128 52.203 52.037 0.064 0.000 0.763 185 A CB 0.429 19.490 19.000 0.102 0.000 1.001 185 A HN 0.318 nan 8.150 nan 0.000 0.498 186 K N 1.023 121.444 120.400 0.036 0.000 2.379 186 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 186 K C -0.948 175.413 176.600 -0.399 0.000 1.031 186 K CA 0.765 56.941 56.287 -0.186 0.000 1.037 186 K CB 0.063 32.338 32.500 -0.375 0.000 0.824 186 K HN 0.718 nan 8.250 nan 0.000 0.516 187 Y N 0.909 121.309 120.300 0.167 0.000 2.345 187 Y HA 0.377 4.927 4.550 -0.000 0.000 0.331 187 Y C -0.038 175.928 175.900 0.110 0.000 0.959 187 Y CA -1.129 57.046 58.100 0.125 0.000 1.204 187 Y CB 1.568 40.077 38.460 0.083 0.000 1.135 187 Y HN -0.112 nan 8.280 nan 0.000 0.477 188 Q N 3.429 123.308 119.800 0.132 0.000 2.305 188 Q HA 0.568 4.908 4.340 -0.000 0.000 0.271 188 Q C -2.251 173.761 176.000 0.021 0.000 1.046 188 Q CA -0.718 55.125 55.803 0.068 0.000 0.798 188 Q CB 2.009 30.747 28.738 -0.000 0.000 1.286 188 Q HN 0.853 nan 8.270 nan 0.000 0.435 189 L N 5.284 126.536 121.223 0.047 0.000 2.272 189 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 189 L C -1.209 175.662 176.870 0.002 0.000 1.032 189 L CA -0.529 54.333 54.840 0.037 0.000 0.810 189 L CB 1.074 43.167 42.059 0.055 0.000 1.205 189 L HN 0.921 nan 8.230 nan 0.000 0.422 190 M N 4.761 124.347 119.600 -0.023 0.000 2.259 190 M HA 0.541 5.021 4.480 -0.000 0.000 0.304 190 M C -0.446 175.824 176.300 -0.051 0.000 1.019 190 M CA -0.458 54.816 55.300 -0.043 0.000 0.922 190 M CB 1.739 34.293 32.600 -0.075 0.000 1.600 190 M HN 0.635 nan 8.290 nan 0.000 0.433 191 G N 3.364 112.111 108.800 -0.090 0.000 2.377 191 G HA2 0.598 4.558 3.960 -0.000 0.000 0.299 191 G HA3 0.598 4.558 3.960 -0.000 0.000 0.299 191 G C -1.386 173.366 174.900 -0.246 0.000 1.150 191 G CA -0.421 44.592 45.100 -0.145 0.000 0.847 191 G HN 0.593 nan 8.290 nan 0.000 0.501 192 V N 1.966 121.769 119.914 -0.185 0.000 2.735 192 V HA 0.360 4.480 4.120 -0.000 0.000 0.310 192 V C 0.040 176.072 176.094 -0.103 0.000 1.061 192 V CA -0.488 61.700 62.300 -0.186 0.000 0.913 192 V CB 2.028 33.856 31.823 0.009 0.000 1.005 192 V HN 0.810 nan 8.190 nan 0.000 0.428 193 F N 1.595 121.585 119.950 0.066 0.000 2.743 193 F HA 0.140 4.667 4.527 -0.000 0.000 0.297 193 F C 1.188 177.077 175.800 0.148 0.000 1.131 193 F CA 0.419 58.499 58.000 0.133 0.000 1.426 193 F CB 0.527 39.522 39.000 -0.007 0.000 1.116 193 F HN 0.584 nan 8.300 nan 0.000 0.583 194 S N -1.538 114.202 115.700 0.066 0.000 2.579 194 S HA 0.329 4.799 4.470 -0.000 0.000 0.272 194 S C 0.096 174.349 174.600 -0.577 0.000 1.141 194 S CA -1.021 56.987 58.200 -0.319 0.000 0.843 194 S CB 1.974 65.189 63.200 0.026 0.000 1.122 194 S HN 0.028 nan 8.310 nan 0.000 0.468 195 K N 0.382 120.295 120.400 -0.813 0.000 2.360 195 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 195 K C 0.419 176.867 176.600 -0.253 0.000 1.046 195 K CA 1.692 57.657 56.287 -0.538 0.000 0.945 195 K CB -0.275 31.928 32.500 -0.495 0.000 0.750 195 K HN 0.629 nan 8.250 nan 0.000 0.464 196 D N -0.670 119.612 120.400 -0.197 0.000 2.183 196 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 196 D C 1.583 177.779 176.300 -0.173 0.000 0.962 196 D CA 0.798 54.697 54.000 -0.169 0.000 0.849 196 D CB 0.078 40.770 40.800 -0.181 0.000 0.978 196 D HN 0.227 nan 8.370 nan 0.000 0.488 197 H N 0.068 119.077 119.070 -0.103 0.000 2.495 197 H HA 0.057 4.613 4.556 -0.000 0.000 0.287 197 H C 2.089 177.386 175.328 -0.052 0.000 1.033 197 H CA 0.438 56.451 56.048 -0.058 0.000 1.307 197 H CB 0.207 29.952 29.762 -0.028 0.000 1.401 197 H HN 0.194 nan 8.280 nan 0.000 0.555 198 L N 0.363 121.601 121.223 0.026 0.000 2.005 198 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 198 L C 2.553 179.429 176.870 0.010 0.000 1.072 198 L CA 1.392 56.247 54.840 0.025 0.000 0.744 198 L CB -0.246 41.823 42.059 0.016 0.000 0.895 198 L HN 0.264 nan 8.230 nan 0.000 0.433 199 D N -0.093 120.291 120.400 -0.026 0.000 2.084 199 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 199 D C 2.211 178.496 176.300 -0.026 0.000 0.990 199 D CA 1.360 55.343 54.000 -0.029 0.000 0.826 199 D CB 0.185 40.952 40.800 -0.054 0.000 0.971 199 D HN 0.145 nan 8.370 nan 0.000 0.453 200 L N 1.305 122.499 121.223 -0.049 0.000 1.955 200 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 200 L C 2.471 179.344 176.870 0.005 0.000 1.072 200 L CA 1.649 56.461 54.840 -0.045 0.000 0.755 200 L CB -1.049 40.940 42.059 -0.116 0.000 0.888 200 L HN 0.108 nan 8.230 nan 0.000 0.432 201 L N -0.363 120.879 121.223 0.031 0.000 2.265 201 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 201 L C 2.561 179.457 176.870 0.043 0.000 1.117 201 L CA 1.112 55.981 54.840 0.050 0.000 0.782 201 L CB -0.795 41.302 42.059 0.063 0.000 0.914 201 L HN 0.556 nan 8.230 nan 0.000 0.441 202 S N -0.253 115.469 115.700 0.037 0.000 2.362 202 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 202 S C 1.927 176.577 174.600 0.084 0.000 1.032 202 S CA 0.496 58.723 58.200 0.045 0.000 0.973 202 S CB -0.214 63.007 63.200 0.034 0.000 0.849 202 S HN 0.324 nan 8.310 nan 0.000 0.465 203 K N 1.426 121.865 120.400 0.065 0.000 2.147 203 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 203 K C 2.411 179.106 176.600 0.159 0.000 1.049 203 K CA 1.483 57.827 56.287 0.095 0.000 0.936 203 K CB -0.279 32.246 32.500 0.042 0.000 0.722 203 K HN 0.371 nan 8.250 nan 0.000 0.446 204 S N 0.762 116.531 115.700 0.116 0.000 2.387 204 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 204 S C 2.119 176.818 174.600 0.166 0.000 1.026 204 S CA 1.011 59.285 58.200 0.122 0.000 0.972 204 S CB -0.102 63.152 63.200 0.090 0.000 0.814 204 S HN 0.418 nan 8.310 nan 0.000 0.477 205 A N 0.764 123.683 122.820 0.165 0.000 1.930 205 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 205 A C 1.910 179.665 177.584 0.287 0.000 1.175 205 A CA 1.393 53.555 52.037 0.208 0.000 0.627 205 A CB -0.999 18.000 19.000 -0.001 0.000 0.815 205 A HN 0.539 nan 8.150 nan 0.000 0.443 206 Y N 1.054 121.419 120.300 0.108 0.000 2.241 206 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 206 Y C 1.772 177.732 175.900 0.101 0.000 1.166 206 Y CA 2.204 60.362 58.100 0.096 0.000 1.203 206 Y CB -0.126 38.368 38.460 0.057 0.000 0.977 206 Y HN 0.495 nan 8.280 nan 0.000 0.529 207 E N -1.047 119.186 120.200 0.056 0.000 2.481 207 E HA 0.053 4.403 4.350 -0.000 0.000 0.198 207 E C 0.942 177.536 176.600 -0.011 0.000 1.027 207 E CA -0.164 56.212 56.400 -0.040 0.000 0.900 207 E CB 0.232 29.957 29.700 0.041 0.000 0.993 207 E HN 0.254 nan 8.360 nan 0.000 0.482 208 L N 0.862 122.130 121.223 0.075 0.000 2.653 208 L HA 0.080 4.420 4.340 -0.000 0.000 0.231 208 L C -0.110 176.620 176.870 -0.233 0.000 1.153 208 L CA 0.588 55.432 54.840 0.007 0.000 0.933 208 L CB -0.891 41.294 42.059 0.210 0.000 1.175 208 L HN 0.133 nan 8.230 nan 0.000 0.473 209 D N -0.201 120.102 120.400 -0.160 0.000 2.848 209 D HA -0.268 4.372 4.640 -0.000 0.000 0.245 209 D C -0.464 175.630 176.300 -0.343 0.000 1.122 209 D CA 0.461 54.323 54.000 -0.230 0.000 0.769 209 D CB -1.112 39.549 40.800 -0.232 0.000 1.025 209 D HN 0.059 nan 8.370 nan 0.000 0.423 210 F N 0.277 120.160 119.950 -0.113 0.000 2.450 210 F HA 0.498 5.025 4.527 -0.000 0.000 0.328 210 F C 1.783 177.477 175.800 -0.176 0.000 1.068 210 F CA -0.936 56.981 58.000 -0.140 0.000 1.007 210 F CB 0.902 39.839 39.000 -0.106 0.000 1.251 210 F HN -0.129 nan 8.300 nan 0.000 0.492 211 N N 0.457 119.095 118.700 -0.103 0.000 2.305 211 N HA 0.027 4.767 4.740 -0.000 0.000 0.179 211 N C -0.509 174.927 175.510 -0.123 0.000 1.019 211 N CA 0.766 53.700 53.050 -0.194 0.000 0.869 211 N CB 0.138 38.355 38.487 -0.449 0.000 1.000 211 N HN 0.411 nan 8.380 nan 0.000 0.431 212 K N 0.106 120.396 120.400 -0.184 0.000 2.606 212 K HA 0.385 4.705 4.320 -0.000 0.000 0.259 212 K C -2.118 174.466 176.600 -0.027 0.000 1.001 212 K CA -0.254 56.016 56.287 -0.028 0.000 0.881 212 K CB 0.910 33.460 32.500 0.083 0.000 1.288 212 K HN 0.008 nan 8.250 nan 0.000 0.452 213 I N 5.708 126.240 120.570 -0.063 0.000 2.498 213 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 213 I C -1.350 174.732 176.117 -0.060 0.000 1.032 213 I CA -0.999 60.196 61.300 -0.175 0.000 1.073 213 I CB 1.049 38.679 38.000 -0.616 0.000 1.251 213 I HN 0.682 nan 8.210 nan 0.000 0.426 214 I N 7.960 128.527 120.570 -0.005 0.000 2.362 214 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 214 I C -1.092 175.042 176.117 0.028 0.000 0.994 214 I CA -0.772 60.565 61.300 0.062 0.000 1.158 214 I CB 1.746 39.836 38.000 0.149 0.000 1.315 214 I HN 0.415 nan 8.210 nan 0.000 0.451 215 L N 7.678 128.923 121.223 0.037 0.000 2.282 215 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 215 L C -0.082 176.834 176.870 0.077 0.000 1.033 215 L CA -0.519 54.340 54.840 0.031 0.000 0.807 215 L CB 1.629 43.702 42.059 0.023 0.000 1.209 215 L HN 0.370 nan 8.230 nan 0.000 0.423 216 V N 0.882 120.836 119.914 0.067 0.000 2.680 216 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 216 V C -1.402 174.781 176.094 0.149 0.000 1.052 216 V CA -0.843 61.517 62.300 0.099 0.000 0.908 216 V CB 1.726 33.577 31.823 0.046 0.000 1.001 216 V HN 0.615 nan 8.190 nan 0.000 0.431 217 Y N 2.905 123.257 120.300 0.088 0.000 2.346 217 Y HA 0.853 5.403 4.550 -0.000 0.000 0.332 217 Y C 0.028 176.027 175.900 0.165 0.000 0.985 217 Y CA -0.347 57.815 58.100 0.104 0.000 1.112 217 Y CB 1.756 40.286 38.460 0.117 0.000 1.170 217 Y HN 1.146 nan 8.280 nan 0.000 0.447 218 G N 4.684 113.183 108.800 -0.501 0.000 2.453 218 G HA2 0.455 4.415 3.960 -0.000 0.000 0.323 218 G HA3 0.455 4.415 3.960 -0.000 0.000 0.323 218 G C -1.283 173.335 174.900 -0.471 0.000 1.198 218 G CA -0.957 43.934 45.100 -0.349 0.000 0.959 218 G HN 0.675 nan 8.290 nan 0.000 0.482 219 E N 1.175 121.241 120.200 -0.223 0.000 2.390 219 E HA 0.130 4.480 4.350 -0.000 0.000 0.261 219 E C -1.558 174.987 176.600 -0.092 0.000 1.076 219 E CA -1.434 54.888 56.400 -0.130 0.000 0.905 219 E CB 1.749 31.442 29.700 -0.011 0.000 0.984 219 E HN 0.283 nan 8.360 nan 0.000 0.427 220 P HA 0.083 nan 4.420 nan 0.000 0.256 220 P C 0.022 177.335 177.300 0.021 0.000 1.384 220 P CA 0.297 63.389 63.100 -0.014 0.000 0.879 220 P CB 0.286 31.982 31.700 -0.007 0.000 1.403 221 G N 0.642 109.422 108.800 -0.034 0.000 2.500 221 G HA2 0.026 3.986 3.960 -0.000 0.000 0.227 221 G HA3 0.026 3.986 3.960 -0.000 0.000 0.227 221 G C -0.371 174.638 174.900 0.181 0.000 1.157 221 G CA -0.489 44.687 45.100 0.126 0.000 0.945 221 G HN 0.349 nan 8.290 nan 0.000 0.518 222 I N -2.037 118.558 120.570 0.042 0.000 2.648 222 I HA 0.678 4.848 4.170 -0.000 0.000 0.304 222 I C 0.128 176.305 176.117 0.099 0.000 1.009 222 I CA -1.270 60.135 61.300 0.175 0.000 1.114 222 I CB 1.959 40.031 38.000 0.120 0.000 1.293 222 I HN 0.042 nan 8.210 nan 0.000 0.449 223 D N 3.608 124.043 120.400 0.058 0.000 2.870 223 D HA 0.101 4.741 4.640 -0.000 0.000 0.241 223 D C -0.206 176.041 176.300 -0.089 0.000 1.234 223 D CA -0.009 53.864 54.000 -0.213 0.000 0.844 223 D CB -0.119 40.189 40.800 -0.820 0.000 1.051 223 D HN 0.837 nan 8.370 nan 0.000 0.469 224 E N -1.779 118.415 120.200 -0.009 0.000 2.439 224 E HA 0.249 4.599 4.350 -0.000 0.000 0.279 224 E C -1.160 175.458 176.600 0.029 0.000 1.077 224 E CA -1.056 55.344 56.400 0.000 0.000 0.849 224 E CB 0.877 30.584 29.700 0.013 0.000 1.408 224 E HN -0.143 nan 8.360 nan 0.000 0.457 225 V N 1.602 121.523 119.914 0.012 0.000 2.540 225 V HA -0.001 4.119 4.120 -0.000 0.000 0.297 225 V C 0.735 176.925 176.094 0.161 0.000 1.024 225 V CA 0.277 62.606 62.300 0.049 0.000 1.105 225 V CB 0.868 32.700 31.823 0.015 0.000 0.938 225 V HN 0.671 nan 8.190 nan 0.000 0.482 226 S N 7.864 123.613 115.700 0.081 0.000 2.546 226 S HA 0.102 4.572 4.470 -0.000 0.000 0.290 226 S C -0.698 173.956 174.600 0.090 0.000 1.262 226 S CA -0.750 57.485 58.200 0.059 0.000 1.083 226 S CB 0.655 63.843 63.200 -0.019 0.000 0.859 226 S HN 0.748 nan 8.310 nan 0.000 0.495 227 P HA 0.062 nan 4.420 nan 0.000 0.234 227 P C 1.262 178.518 177.300 -0.072 0.000 1.175 227 P CA 0.527 63.599 63.100 -0.046 0.000 0.801 227 P CB -0.082 31.396 31.700 -0.370 0.000 0.891 228 I N -4.899 115.624 120.570 -0.079 0.000 3.462 228 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 228 I C 1.014 177.104 176.117 -0.044 0.000 1.236 228 I CA 0.294 61.551 61.300 -0.072 0.000 1.418 228 I CB 0.096 38.047 38.000 -0.081 0.000 1.102 228 I HN -0.110 nan 8.210 nan 0.000 0.441 229 G N 1.089 109.868 108.800 -0.035 0.000 3.078 229 G HA2 0.200 4.160 3.960 -0.000 0.000 0.131 229 G HA3 0.200 4.160 3.960 -0.000 0.000 0.131 229 G C -1.233 173.636 174.900 -0.052 0.000 1.219 229 G CA -0.596 44.484 45.100 -0.034 0.000 1.319 229 G HN 0.123 nan 8.290 nan 0.000 0.653 230 N N 1.211 119.887 118.700 -0.041 0.000 2.530 230 N HA 0.426 5.166 4.740 -0.000 0.000 0.273 230 N C -0.870 174.571 175.510 -0.116 0.000 1.173 230 N CA 0.617 53.601 53.050 -0.110 0.000 0.967 230 N CB 1.376 39.842 38.487 -0.036 0.000 1.109 230 N HN 0.293 nan 8.380 nan 0.000 0.453 231 T N 2.179 116.566 114.554 -0.279 0.000 2.841 231 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 231 T C -0.673 173.798 174.700 -0.382 0.000 1.000 231 T CA -0.388 61.600 62.100 -0.188 0.000 0.977 231 T CB 0.491 69.269 68.868 -0.151 0.000 0.979 231 T HN 0.169 nan 8.240 nan 0.000 0.446 232 F N 3.624 123.602 119.950 0.048 0.000 2.495 232 F HA 0.726 5.253 4.527 -0.000 0.000 0.327 232 F C 0.282 176.142 175.800 0.100 0.000 1.103 232 F CA -1.109 56.950 58.000 0.097 0.000 0.949 232 F CB 1.579 40.687 39.000 0.179 0.000 1.142 232 F HN 0.402 nan 8.300 nan 0.000 0.457 233 M N 1.526 121.247 119.600 0.202 0.000 2.569 233 M HA 0.663 5.143 4.480 -0.000 0.000 0.279 233 M C -1.746 174.646 176.300 0.154 0.000 1.253 233 M CA -1.027 54.372 55.300 0.165 0.000 0.867 233 M CB 2.777 35.450 32.600 0.121 0.000 1.727 233 M HN 0.180 nan 8.290 nan 0.000 0.467 234 K N 2.560 123.038 120.400 0.129 0.000 2.323 234 K HA 0.625 4.945 4.320 -0.000 0.000 0.259 234 K C -1.326 175.339 176.600 0.109 0.000 0.947 234 K CA -0.286 56.065 56.287 0.106 0.000 0.819 234 K CB 2.184 34.730 32.500 0.076 0.000 1.109 234 K HN 0.796 nan 8.250 nan 0.000 0.429 235 I N 3.431 124.074 120.570 0.122 0.000 2.306 235 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 235 I C -0.162 176.015 176.117 0.099 0.000 1.036 235 I CA -1.017 60.362 61.300 0.132 0.000 1.221 235 I CB 1.197 39.306 38.000 0.181 0.000 1.385 235 I HN 0.012 nan 8.210 nan 0.000 0.472 236 V N 5.944 125.909 119.914 0.085 0.000 2.394 236 V HA 0.538 4.658 4.120 -0.000 0.000 0.282 236 V C 0.266 176.437 176.094 0.128 0.000 1.031 236 V CA -0.144 62.226 62.300 0.117 0.000 0.881 236 V CB 1.453 33.341 31.823 0.108 0.000 0.982 236 V HN 0.920 nan 8.190 nan 0.000 0.451 237 S N 3.941 119.749 115.700 0.180 0.000 2.705 237 S HA 0.504 4.973 4.470 -0.000 0.000 0.280 237 S C 0.388 175.097 174.600 0.182 0.000 1.174 237 S CA -1.005 57.280 58.200 0.141 0.000 0.823 237 S CB 1.736 64.995 63.200 0.099 0.000 1.162 237 S HN 0.416 nan 8.310 nan 0.000 0.487 238 K N 0.789 121.245 120.400 0.094 0.000 2.281 238 K HA -0.112 4.207 4.320 -0.000 0.000 0.203 238 K C 1.041 177.733 176.600 0.154 0.000 1.046 238 K CA 1.213 57.533 56.287 0.054 0.000 0.938 238 K CB -0.322 32.188 32.500 0.016 0.000 0.737 238 K HN 0.729 nan 8.250 nan 0.000 0.458 239 R N -0.153 120.448 120.500 0.168 0.000 3.335 239 R HA 0.354 4.694 4.340 -0.000 0.000 0.337 239 R C 0.188 176.582 176.300 0.157 0.000 1.283 239 R CA 0.089 56.284 56.100 0.159 0.000 1.246 239 R CB 0.178 30.532 30.300 0.090 0.000 1.464 239 R HN 0.046 nan 8.270 nan 0.000 0.607 240 G N 1.218 110.166 108.800 0.246 0.000 2.631 240 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.504 240 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.504 240 G C -0.805 174.088 174.900 -0.011 0.000 1.306 240 G CA -0.587 44.506 45.100 -0.012 0.000 0.897 240 G HN 0.266 nan 8.290 nan 0.000 0.520 241 I N 0.962 121.475 120.570 -0.095 0.000 2.411 241 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 241 I C 0.303 176.423 176.117 0.005 0.000 1.012 241 I CA -0.488 60.793 61.300 -0.032 0.000 1.119 241 I CB 1.707 39.657 38.000 -0.083 0.000 1.261 241 I HN 0.664 nan 8.210 nan 0.000 0.448 242 E N 5.398 125.628 120.200 0.049 0.000 2.313 242 E HA 0.324 4.674 4.350 -0.000 0.000 0.272 242 E C -0.974 175.677 176.600 0.084 0.000 1.038 242 E CA -0.606 55.834 56.400 0.067 0.000 0.863 242 E CB 1.122 30.879 29.700 0.095 0.000 1.060 242 E HN 0.448 nan 8.360 nan 0.000 0.402 243 E N 1.776 122.025 120.200 0.081 0.000 2.179 243 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 243 E C -1.201 175.461 176.600 0.103 0.000 0.945 243 E CA -0.780 55.678 56.400 0.097 0.000 0.792 243 E CB 2.093 31.845 29.700 0.087 0.000 1.125 243 E HN 0.148 nan 8.360 nan 0.000 0.397 244 V N 2.013 121.994 119.914 0.112 0.000 2.733 244 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 244 V C -0.558 175.533 176.094 -0.005 0.000 1.084 244 V CA -0.981 61.368 62.300 0.081 0.000 0.905 244 V CB 2.005 33.915 31.823 0.146 0.000 1.010 244 V HN 0.593 nan 8.190 nan 0.000 0.424 245 K N 3.667 124.011 120.400 -0.094 0.000 2.207 245 K HA 0.898 5.218 4.320 -0.000 0.000 0.255 245 K C -1.852 174.563 176.600 -0.309 0.000 0.941 245 K CA -0.665 55.416 56.287 -0.343 0.000 0.825 245 K CB 2.144 34.473 32.500 -0.286 0.000 1.119 245 K HN 0.516 nan 8.250 nan 0.000 0.430 246 L N 2.421 123.376 121.223 -0.447 0.000 2.506 246 L HA 0.462 4.802 4.340 -0.000 0.000 0.257 246 L C -1.854 174.798 176.870 -0.364 0.000 0.964 246 L CA -0.418 54.198 54.840 -0.373 0.000 0.836 246 L CB 2.173 43.954 42.059 -0.463 0.000 1.384 246 L HN 0.815 nan 8.230 nan 0.000 0.410 247 N N 1.451 119.964 118.700 -0.311 0.000 2.384 247 N HA 0.373 5.113 4.740 -0.000 0.000 0.301 247 N C 0.472 175.834 175.510 -0.247 0.000 1.133 247 N CA -0.136 52.777 53.050 -0.228 0.000 0.853 247 N CB 2.174 40.568 38.487 -0.156 0.000 1.241 247 N HN 0.522 nan 8.380 nan 0.000 0.502 248 V N 1.803 121.648 119.914 -0.115 0.000 2.594 248 V HA -0.179 3.941 4.120 -0.000 0.000 0.253 248 V C 1.714 177.796 176.094 -0.019 0.000 1.069 248 V CA 2.760 65.064 62.300 0.007 0.000 1.082 248 V CB -1.001 30.848 31.823 0.043 0.000 0.680 248 V HN 0.965 nan 8.190 nan 0.000 0.469 249 T N -3.610 110.898 114.554 -0.077 0.000 3.113 249 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 249 T C 1.254 175.892 174.700 -0.103 0.000 1.143 249 T CA 0.958 63.017 62.100 -0.068 0.000 1.090 249 T CB -0.457 68.379 68.868 -0.054 0.000 0.922 249 T HN 0.512 nan 8.240 nan 0.000 0.521 250 D N 0.343 120.616 120.400 -0.210 0.000 2.363 250 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 250 D C 0.732 176.888 176.300 -0.241 0.000 0.994 250 D CA 0.344 54.198 54.000 -0.243 0.000 0.890 250 D CB -0.186 40.412 40.800 -0.336 0.000 0.906 250 D HN 0.441 nan 8.370 nan 0.000 0.530 251 F N -0.020 119.864 119.950 -0.110 0.000 2.754 251 F HA 0.243 4.770 4.527 -0.000 0.000 0.297 251 F C 2.069 177.754 175.800 -0.193 0.000 1.122 251 F CA 0.369 58.276 58.000 -0.154 0.000 1.400 251 F CB 0.340 39.137 39.000 -0.338 0.000 1.117 251 F HN 0.055 nan 8.300 nan 0.000 0.587 252 G N 0.778 109.579 108.800 0.001 0.000 2.184 252 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.206 252 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.206 252 G C 0.363 175.237 174.900 -0.045 0.000 0.995 252 G CA 0.110 45.212 45.100 0.003 0.000 0.651 252 G HN 0.386 nan 8.290 nan 0.000 0.511 253 I N -1.763 118.735 120.570 -0.121 0.000 3.217 253 I HA 0.897 5.067 4.170 -0.000 0.000 0.308 253 I C 0.271 176.364 176.117 -0.042 0.000 1.091 253 I CA -1.200 60.044 61.300 -0.093 0.000 1.013 253 I CB 1.797 39.688 38.000 -0.182 0.000 1.250 253 I HN -0.042 nan 8.210 nan 0.000 0.496 254 S N 1.530 117.222 115.700 -0.014 0.000 2.654 254 S HA 0.477 4.947 4.470 -0.000 0.000 0.283 254 S C -2.408 172.187 174.600 -0.008 0.000 1.180 254 S CA -0.909 57.288 58.200 -0.005 0.000 1.021 254 S CB 0.924 64.130 63.200 0.011 0.000 1.018 254 S HN 0.494 nan 8.310 nan 0.000 0.532 255 P HA 0.079 nan 4.420 nan 0.000 0.262 255 P C -0.877 176.390 177.300 -0.055 0.000 1.182 255 P CA 0.382 63.461 63.100 -0.036 0.000 0.761 255 P CB 0.060 31.735 31.700 -0.042 0.000 0.795 256 I N 6.076 126.596 120.570 -0.084 0.000 2.371 256 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 256 I C -1.706 174.260 176.117 -0.252 0.000 1.028 256 I CA -2.456 58.747 61.300 -0.161 0.000 1.345 256 I CB 0.986 38.905 38.000 -0.136 0.000 1.407 256 I HN 0.172 nan 8.210 nan 0.000 0.501 257 P HA -0.021 nan 4.420 nan 0.000 0.263 257 P C 0.978 178.103 177.300 -0.292 0.000 1.247 257 P CA -0.101 62.826 63.100 -0.288 0.000 0.876 257 P CB 0.837 32.352 31.700 -0.307 0.000 0.928 258 I N 3.365 123.796 120.570 -0.233 0.000 2.479 258 I HA -0.265 3.905 4.170 -0.000 0.000 0.258 258 I C 1.440 177.445 176.117 -0.187 0.000 1.165 258 I CA 1.746 62.906 61.300 -0.233 0.000 1.422 258 I CB -0.788 37.106 38.000 -0.176 0.000 1.087 258 I HN 0.264 nan 8.210 nan 0.000 0.441 259 E N 0.555 120.662 120.200 -0.154 0.000 2.110 259 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 259 E C 1.791 178.329 176.600 -0.104 0.000 0.988 259 E CA 0.965 57.299 56.400 -0.110 0.000 0.804 259 E CB -0.198 29.450 29.700 -0.088 0.000 0.745 259 E HN 0.268 nan 8.360 nan 0.000 0.458 260 K N 0.216 120.532 120.400 -0.140 0.000 2.525 260 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 260 K C 1.014 177.574 176.600 -0.067 0.000 1.029 260 K CA 0.471 56.708 56.287 -0.084 0.000 1.029 260 K CB 0.169 32.615 32.500 -0.090 0.000 0.814 260 K HN 0.248 nan 8.250 nan 0.000 0.503 261 L N 0.714 121.863 121.223 -0.123 0.000 2.728 261 L HA 0.188 4.528 4.340 -0.000 0.000 0.238 261 L C 0.115 176.949 176.870 -0.059 0.000 1.143 261 L CA -0.335 54.438 54.840 -0.112 0.000 0.937 261 L CB 0.196 42.072 42.059 -0.305 0.000 1.225 261 L HN -0.079 nan 8.230 nan 0.000 0.507 262 I N 1.382 121.920 120.570 -0.052 0.000 2.638 262 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 262 I C 0.394 176.504 176.117 -0.012 0.000 1.088 262 I CA -0.143 61.140 61.300 -0.029 0.000 1.397 262 I CB 1.215 39.194 38.000 -0.034 0.000 1.414 262 I HN -0.200 nan 8.210 nan 0.000 0.566 263 V N 2.741 122.653 119.914 -0.004 0.000 3.160 263 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 263 V C -0.106 175.986 176.094 -0.004 0.000 1.181 263 V CA -0.754 61.544 62.300 -0.004 0.000 1.047 263 V CB 2.542 34.365 31.823 0.000 0.000 1.068 263 V HN 0.720 nan 8.190 nan 0.000 0.441 264 N N 0.448 119.144 118.700 -0.006 0.000 2.168 264 N HA 0.213 4.953 4.740 -0.000 0.000 0.216 264 N C 0.246 175.753 175.510 -0.004 0.000 1.259 264 N CA 0.850 53.897 53.050 -0.005 0.000 0.902 264 N CB 1.273 39.756 38.487 -0.007 0.000 1.079 264 N HN 1.007 nan 8.380 nan 0.000 0.507 265 S N -1.329 114.366 115.700 -0.007 0.000 2.615 265 S HA 0.669 5.139 4.470 -0.000 0.000 0.269 265 S C 0.689 175.280 174.600 -0.015 0.000 1.161 265 S CA -0.226 57.969 58.200 -0.008 0.000 0.817 265 S CB 1.536 64.730 63.200 -0.010 0.000 1.131 265 S HN -0.018 nan 8.310 nan 0.000 0.467 266 A N 0.773 123.583 122.820 -0.018 0.000 1.902 266 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 266 A C 1.945 179.505 177.584 -0.040 0.000 1.181 266 A CA 1.991 54.010 52.037 -0.030 0.000 0.623 266 A CB -1.233 17.747 19.000 -0.032 0.000 0.818 266 A HN 0.983 nan 8.150 nan 0.000 0.443 267 E N -0.572 119.608 120.200 -0.034 0.000 2.150 267 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 267 E C 1.560 178.136 176.600 -0.039 0.000 0.985 267 E CA 1.162 57.540 56.400 -0.037 0.000 0.814 267 E CB -0.136 29.547 29.700 -0.028 0.000 0.752 267 E HN 0.541 nan 8.360 nan 0.000 0.466 268 D N -0.303 120.078 120.400 -0.032 0.000 2.144 268 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 268 D C 1.870 178.147 176.300 -0.040 0.000 0.978 268 D CA 1.165 55.147 54.000 -0.030 0.000 0.833 268 D CB -0.094 40.694 40.800 -0.020 0.000 0.961 268 D HN 0.027 nan 8.370 nan 0.000 0.470 269 S N -0.541 115.134 115.700 -0.042 0.000 2.383 269 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 269 S C 2.018 176.563 174.600 -0.091 0.000 1.026 269 S CA 0.905 59.074 58.200 -0.053 0.000 0.981 269 S CB -0.314 62.860 63.200 -0.044 0.000 0.818 269 S HN 0.449 nan 8.310 nan 0.000 0.472 270 A N 1.728 124.493 122.820 -0.091 0.000 1.865 270 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 270 A C 2.049 179.557 177.584 -0.126 0.000 1.191 270 A CA 1.442 53.410 52.037 -0.115 0.000 0.623 270 A CB -0.847 18.101 19.000 -0.086 0.000 0.826 270 A HN 0.480 nan 8.150 nan 0.000 0.444 271 I N -0.580 119.938 120.570 -0.088 0.000 2.163 271 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 271 I C 2.522 178.583 176.117 -0.093 0.000 1.085 271 I CA 1.433 62.687 61.300 -0.078 0.000 1.347 271 I CB -0.279 37.691 38.000 -0.050 0.000 1.044 271 I HN 0.228 nan 8.210 nan 0.000 0.408 272 K N 0.814 121.162 120.400 -0.087 0.000 2.009 272 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 272 K C 2.074 178.587 176.600 -0.145 0.000 1.049 272 K CA 1.708 57.947 56.287 -0.081 0.000 0.929 272 K CB -0.555 31.913 32.500 -0.052 0.000 0.714 272 K HN 0.351 nan 8.250 nan 0.000 0.440 273 I N 0.822 121.254 120.570 -0.229 0.000 2.163 273 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 273 I C 2.340 178.073 176.117 -0.640 0.000 1.085 273 I CA 1.067 62.093 61.300 -0.457 0.000 1.347 273 I CB -0.340 37.350 38.000 -0.517 0.000 1.044 273 I HN -0.121 nan 8.210 nan 0.000 0.408 274 V N 0.759 120.425 119.914 -0.413 0.000 2.515 274 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 274 V C 2.507 178.543 176.094 -0.097 0.000 1.058 274 V CA 1.630 63.781 62.300 -0.249 0.000 1.064 274 V CB -0.787 30.965 31.823 -0.118 0.000 0.675 274 V HN 0.374 nan 8.190 nan 0.000 0.461 275 R N 0.480 120.924 120.500 -0.093 0.000 2.081 275 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 275 R C 2.480 178.776 176.300 -0.007 0.000 1.131 275 R CA 1.493 57.572 56.100 -0.035 0.000 0.960 275 R CB -0.650 29.629 30.300 -0.036 0.000 0.856 275 R HN 0.518 nan 8.270 nan 0.000 0.436 276 A N 0.961 123.759 122.820 -0.037 0.000 1.908 276 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 276 A C 1.983 179.688 177.584 0.200 0.000 1.181 276 A CA 1.164 53.225 52.037 0.040 0.000 0.627 276 A CB -0.754 18.246 19.000 -0.001 0.000 0.818 276 A HN 0.306 nan 8.150 nan 0.000 0.445 277 F N -0.850 119.079 119.950 -0.035 0.000 2.502 277 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 277 F C 1.718 177.496 175.800 -0.036 0.000 1.111 277 F CA 0.145 58.119 58.000 -0.044 0.000 1.445 277 F CB 0.002 38.971 39.000 -0.052 0.000 1.081 277 F HN 0.145 nan 8.300 nan 0.000 0.558 278 L N -0.699 120.615 121.223 0.152 0.000 2.529 278 L HA 0.226 4.566 4.340 -0.000 0.000 0.223 278 L C 1.534 178.431 176.870 0.044 0.000 1.113 278 L CA 0.591 55.475 54.840 0.074 0.000 0.861 278 L CB -0.141 41.944 42.059 0.044 0.000 1.012 278 L HN 0.257 nan 8.230 nan 0.000 0.461 279 G N 0.782 109.611 108.800 0.048 0.000 2.142 279 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 279 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 279 G C 0.472 175.376 174.900 0.006 0.000 1.015 279 G CA 0.043 45.157 45.100 0.023 0.000 0.716 279 G HN 0.396 nan 8.290 nan 0.000 0.508 280 K N 0.024 120.427 120.400 0.005 0.000 2.514 280 K HA 0.320 4.640 4.320 -0.000 0.000 0.207 280 K C -0.282 176.305 176.600 -0.021 0.000 1.035 280 K CA -0.040 56.241 56.287 -0.010 0.000 1.113 280 K CB 0.761 33.257 32.500 -0.007 0.000 0.846 280 K HN 0.186 nan 8.250 nan 0.000 0.491 281 D N 0.836 121.222 120.400 -0.023 0.000 2.492 281 D HA 0.017 4.657 4.640 -0.000 0.000 0.229 281 D C 0.347 176.631 176.300 -0.027 0.000 1.345 281 D CA 0.050 54.029 54.000 -0.035 0.000 0.912 281 D CB 0.618 41.414 40.800 -0.007 0.000 1.526 281 D HN -0.171 nan 8.370 nan 0.000 0.505 282 E N 0.571 120.717 120.200 -0.090 0.000 2.150 282 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 282 E C 1.345 177.959 176.600 0.022 0.000 0.985 282 E CA 0.843 57.213 56.400 -0.051 0.000 0.814 282 E CB 0.090 29.736 29.700 -0.091 0.000 0.752 282 E HN 0.597 nan 8.360 nan 0.000 0.466 283 H N 0.300 119.393 119.070 0.037 0.000 2.267 283 H HA -0.077 4.478 4.556 -0.000 0.000 0.297 283 H C 2.399 177.769 175.328 0.071 0.000 1.080 283 H CA 1.282 57.347 56.048 0.030 0.000 1.278 283 H CB -0.650 29.107 29.762 -0.009 0.000 1.365 283 H HN -0.017 nan 8.280 nan 0.000 0.489 284 V N 1.161 121.197 119.914 0.203 0.000 2.287 284 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 284 V C 2.792 178.996 176.094 0.182 0.000 1.053 284 V CA 1.756 64.165 62.300 0.183 0.000 1.027 284 V CB -1.139 30.740 31.823 0.095 0.000 0.646 284 V HN 0.506 nan 8.190 nan 0.000 0.447 285 A N -0.684 122.215 122.820 0.132 0.000 1.933 285 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 285 A C 2.179 179.853 177.584 0.150 0.000 1.175 285 A CA 1.848 53.959 52.037 0.123 0.000 0.628 285 A CB -0.447 18.608 19.000 0.091 0.000 0.814 285 A HN 0.634 nan 8.150 nan 0.000 0.444 286 E N -1.387 118.932 120.200 0.199 0.000 2.051 286 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 286 E C 1.795 178.548 176.600 0.255 0.000 0.991 286 E CA 1.195 57.758 56.400 0.273 0.000 0.799 286 E CB -0.280 29.555 29.700 0.225 0.000 0.748 286 E HN 0.633 nan 8.360 nan 0.000 0.449 287 F N 1.720 121.698 119.950 0.045 0.000 2.095 287 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 287 F C 1.997 177.787 175.800 -0.017 0.000 1.104 287 F CA 1.238 59.234 58.000 -0.006 0.000 1.232 287 F CB -0.380 38.620 39.000 0.000 0.000 0.987 287 F HN -0.062 nan 8.300 nan 0.000 0.475 288 I N 0.011 120.577 120.570 -0.007 0.000 2.208 288 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 288 I C 2.353 178.405 176.117 -0.108 0.000 1.097 288 I CA 1.553 62.780 61.300 -0.122 0.000 1.363 288 I CB -0.520 37.493 38.000 0.021 0.000 1.051 288 I HN 0.120 nan 8.210 nan 0.000 0.413 289 K N 0.816 121.203 120.400 -0.023 0.000 2.148 289 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 289 K C 2.069 178.634 176.600 -0.059 0.000 1.050 289 K CA 1.441 57.704 56.287 -0.039 0.000 0.942 289 K CB -0.160 32.307 32.500 -0.055 0.000 0.724 289 K HN 0.474 nan 8.250 nan 0.000 0.446 290 I N -1.541 118.927 120.570 -0.170 0.000 2.439 290 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 290 I C 1.723 177.520 176.117 -0.534 0.000 1.139 290 I CA 1.191 62.066 61.300 -0.708 0.000 1.438 290 I CB -0.235 37.245 38.000 -0.866 0.000 1.085 290 I HN 0.046 nan 8.210 nan 0.000 0.427 291 N N 1.502 120.004 118.700 -0.330 0.000 2.109 291 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 291 N C 1.841 177.267 175.510 -0.140 0.000 1.034 291 N CA 2.186 55.087 53.050 -0.249 0.000 0.846 291 N CB -0.295 37.983 38.487 -0.348 0.000 1.010 291 N HN 0.398 nan 8.380 nan 0.000 0.425 292 T N 1.547 116.025 114.554 -0.128 0.000 2.803 292 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 292 T C 1.986 176.684 174.700 -0.004 0.000 1.052 292 T CA 1.188 63.250 62.100 -0.063 0.000 1.136 292 T CB -0.261 68.555 68.868 -0.087 0.000 0.864 292 T HN 0.320 nan 8.240 nan 0.000 0.467 293 A N 1.016 123.822 122.820 -0.024 0.000 1.908 293 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 293 A C 2.579 180.324 177.584 0.268 0.000 1.181 293 A CA 1.540 53.647 52.037 0.117 0.000 0.627 293 A CB -1.021 18.009 19.000 0.051 0.000 0.818 293 A HN 0.381 nan 8.150 nan 0.000 0.445 294 V N -0.276 119.745 119.914 0.177 0.000 2.427 294 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 294 V C 3.017 179.306 176.094 0.325 0.000 1.051 294 V CA 1.840 64.307 62.300 0.279 0.000 1.048 294 V CB -1.199 30.688 31.823 0.105 0.000 0.666 294 V HN 0.623 nan 8.190 nan 0.000 0.456 295 A N -0.279 122.657 122.820 0.192 0.000 1.930 295 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 295 A C 2.091 179.790 177.584 0.192 0.000 1.175 295 A CA 1.473 53.611 52.037 0.168 0.000 0.627 295 A CB -0.487 18.570 19.000 0.094 0.000 0.815 295 A HN 0.394 nan 8.150 nan 0.000 0.443 296 L N -1.782 119.565 121.223 0.207 0.000 2.083 296 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 296 L C 2.196 179.229 176.870 0.272 0.000 1.083 296 L CA 1.463 56.432 54.840 0.216 0.000 0.752 296 L CB -1.435 40.775 42.059 0.252 0.000 0.899 296 L HN 0.514 nan 8.230 nan 0.000 0.433 297 F N 0.284 120.357 119.950 0.206 0.000 2.234 297 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 297 F C 2.275 178.173 175.800 0.163 0.000 1.087 297 F CA 1.073 59.193 58.000 0.200 0.000 1.340 297 F CB -0.230 38.971 39.000 0.335 0.000 1.031 297 F HN 0.065 nan 8.300 nan 0.000 0.500 298 A N -0.054 122.881 122.820 0.191 0.000 1.968 298 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 298 A C 2.187 179.829 177.584 0.096 0.000 1.169 298 A CA 1.291 53.402 52.037 0.124 0.000 0.638 298 A CB -0.934 18.192 19.000 0.210 0.000 0.812 298 A HN 0.438 nan 8.150 nan 0.000 0.446 299 L N -1.083 120.172 121.223 0.054 0.000 2.395 299 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 299 L C -0.102 176.728 176.870 -0.068 0.000 1.130 299 L CA 0.540 55.345 54.840 -0.059 0.000 0.826 299 L CB -0.315 41.704 42.059 -0.066 0.000 0.941 299 L HN 0.370 nan 8.230 nan 0.000 0.451 300 D N -0.491 119.869 120.400 -0.067 0.000 2.914 300 D HA -0.142 4.498 4.640 -0.000 0.000 0.226 300 D C 0.823 177.103 176.300 -0.032 0.000 1.112 300 D CA 0.246 54.182 54.000 -0.106 0.000 0.778 300 D CB -0.581 40.157 40.800 -0.102 0.000 1.095 300 D HN 0.251 nan 8.370 nan 0.000 0.436 301 R N -0.390 120.133 120.500 0.038 0.000 2.300 301 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 301 R C 0.705 177.052 176.300 0.078 0.000 0.920 301 R CA 0.343 56.489 56.100 0.077 0.000 1.046 301 R CB 0.921 31.336 30.300 0.193 0.000 0.984 301 R HN 0.149 nan 8.270 nan 0.000 0.493 302 V N -1.706 118.279 119.914 0.118 0.000 3.007 302 V HA 0.455 4.575 4.120 -0.000 0.000 0.311 302 V C 0.915 177.109 176.094 0.167 0.000 1.120 302 V CA -0.646 61.746 62.300 0.153 0.000 0.980 302 V CB 2.041 34.032 31.823 0.280 0.000 1.033 302 V HN 0.200 nan 8.190 nan 0.000 0.429 303 G N 1.337 110.221 108.800 0.140 0.000 2.719 303 G HA2 0.280 4.240 3.960 -0.000 0.000 0.211 303 G HA3 0.280 4.240 3.960 -0.000 0.000 0.211 303 G C 0.020 175.031 174.900 0.185 0.000 1.140 303 G CA 0.831 46.016 45.100 0.141 0.000 0.790 303 G HN 0.848 nan 8.290 nan 0.000 0.529 304 D N -2.547 117.908 120.400 0.092 0.000 2.610 304 D HA 0.417 5.057 4.640 -0.000 0.000 0.271 304 D C 0.426 176.662 176.300 -0.105 0.000 1.174 304 D CA -0.944 52.956 54.000 -0.166 0.000 0.949 304 D CB 0.275 41.015 40.800 -0.100 0.000 1.430 304 D HN -0.089 nan 8.370 nan 0.000 0.467 305 F N -0.917 119.003 119.950 -0.050 0.000 2.187 305 F HA 0.122 4.649 4.527 -0.000 0.000 0.295 305 F C 2.572 178.550 175.800 0.297 0.000 1.091 305 F CA 0.190 58.238 58.000 0.080 0.000 1.308 305 F CB 0.038 38.922 39.000 -0.193 0.000 1.030 305 F HN 0.234 nan 8.300 nan 0.000 0.487 306 R N 0.926 121.641 120.500 0.358 0.000 2.189 306 R HA -0.165 4.175 4.340 -0.000 0.000 0.223 306 R C 2.028 178.526 176.300 0.330 0.000 1.092 306 R CA 1.199 57.512 56.100 0.355 0.000 0.989 306 R CB -0.203 30.218 30.300 0.201 0.000 0.876 306 R HN 0.367 nan 8.270 nan 0.000 0.457 307 E N -0.799 119.557 120.200 0.260 0.000 2.046 307 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 307 E C 1.786 178.555 176.600 0.281 0.000 0.982 307 E CA 1.079 57.608 56.400 0.214 0.000 0.800 307 E CB -0.220 29.569 29.700 0.149 0.000 0.756 307 E HN 0.478 nan 8.360 nan 0.000 0.449 308 G N 0.060 109.070 108.800 0.350 0.000 2.450 308 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 308 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 308 G C 1.359 176.431 174.900 0.287 0.000 1.130 308 G CA 1.025 46.349 45.100 0.373 0.000 0.760 308 G HN 0.409 nan 8.290 nan 0.000 0.557 309 Y N 1.049 121.460 120.300 0.185 0.000 2.395 309 Y HA 0.109 4.659 4.550 -0.000 0.000 0.293 309 Y C 2.581 178.512 175.900 0.051 0.000 1.123 309 Y CA 1.560 59.691 58.100 0.052 0.000 1.227 309 Y CB 0.148 38.649 38.460 0.068 0.000 1.012 309 Y HN 0.348 nan 8.280 nan 0.000 0.552 310 E N -1.331 118.914 120.200 0.075 0.000 2.158 310 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 310 E C 1.578 178.181 176.600 0.004 0.000 0.982 310 E CA 0.789 57.167 56.400 -0.037 0.000 0.823 310 E CB -0.327 29.431 29.700 0.097 0.000 0.766 310 E HN 0.458 nan 8.360 nan 0.000 0.468 311 Y N 1.366 121.658 120.300 -0.012 0.000 2.163 311 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 311 Y C 2.168 178.050 175.900 -0.030 0.000 1.136 311 Y CA 1.163 59.292 58.100 0.049 0.000 1.147 311 Y CB -0.737 37.767 38.460 0.073 0.000 0.987 311 Y HN -0.026 nan 8.280 nan 0.000 0.509 312 A N -0.276 122.485 122.820 -0.098 0.000 2.019 312 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 312 A C 2.115 179.527 177.584 -0.286 0.000 1.164 312 A CA 1.688 53.577 52.037 -0.247 0.000 0.644 312 A CB -0.872 18.006 19.000 -0.202 0.000 0.805 312 A HN 0.525 nan 8.150 nan 0.000 0.449 313 D N -1.185 118.979 120.400 -0.393 0.000 2.218 313 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 313 D C 1.490 177.583 176.300 -0.345 0.000 0.976 313 D CA 1.066 54.786 54.000 -0.466 0.000 0.853 313 D CB -0.118 40.319 40.800 -0.605 0.000 0.939 313 D HN 0.601 nan 8.370 nan 0.000 0.481 314 H N -0.208 118.795 119.070 -0.111 0.000 2.399 314 H HA 0.088 4.644 4.556 -0.000 0.000 0.300 314 H C 2.439 177.693 175.328 -0.124 0.000 1.048 314 H CA 0.271 56.277 56.048 -0.071 0.000 1.370 314 H CB -0.036 29.739 29.762 0.021 0.000 1.428 314 H HN 0.185 nan 8.280 nan 0.000 0.534 315 L N 0.463 121.639 121.223 -0.078 0.000 2.042 315 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 315 L C 2.540 179.276 176.870 -0.223 0.000 1.076 315 L CA 1.052 55.783 54.840 -0.182 0.000 0.749 315 L CB -0.438 41.445 42.059 -0.293 0.000 0.893 315 L HN 0.149 nan 8.230 nan 0.000 0.432 316 I N 0.106 120.538 120.570 -0.230 0.000 2.657 316 I HA -0.267 3.903 4.170 -0.000 0.000 0.261 316 I C 2.062 178.030 176.117 -0.248 0.000 1.212 316 I CA 1.178 62.308 61.300 -0.284 0.000 1.453 316 I CB -0.008 37.899 38.000 -0.154 0.000 1.092 316 I HN 0.351 nan 8.210 nan 0.000 0.452 317 E N 0.211 120.319 120.200 -0.153 0.000 2.358 317 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 317 E C 1.332 177.861 176.600 -0.118 0.000 1.010 317 E CA 0.591 56.932 56.400 -0.097 0.000 0.856 317 E CB 0.147 29.830 29.700 -0.029 0.000 0.795 317 E HN 0.481 nan 8.360 nan 0.000 0.504 318 K N -0.095 120.207 120.400 -0.163 0.000 2.387 318 K HA 0.224 4.544 4.320 -0.000 0.000 0.203 318 K C 1.543 177.999 176.600 -0.240 0.000 1.030 318 K CA -0.089 56.105 56.287 -0.155 0.000 1.099 318 K CB 0.869 33.301 32.500 -0.114 0.000 0.863 318 K HN -0.121 nan 8.250 nan 0.000 0.529 319 S N 1.506 116.959 115.700 -0.411 0.000 2.368 319 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 319 S C 1.698 176.007 174.600 -0.485 0.000 1.029 319 S CA 0.858 58.657 58.200 -0.669 0.000 0.988 319 S CB -0.067 62.238 63.200 -1.491 0.000 0.838 319 S HN 0.212 nan 8.310 nan 0.000 0.462 320 L N 2.373 123.417 121.223 -0.298 0.000 2.083 320 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 320 L C 1.552 178.396 176.870 -0.043 0.000 1.083 320 L CA 1.753 56.580 54.840 -0.021 0.000 0.752 320 L CB -0.754 41.338 42.059 0.055 0.000 0.899 320 L HN 0.121 nan 8.230 nan 0.000 0.433 321 D N -0.346 120.006 120.400 -0.080 0.000 2.084 321 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 321 D C 2.108 178.373 176.300 -0.059 0.000 0.990 321 D CA 1.388 55.354 54.000 -0.056 0.000 0.826 321 D CB -0.031 40.732 40.800 -0.060 0.000 0.971 321 D HN 0.185 nan 8.370 nan 0.000 0.453 322 K N 0.800 121.142 120.400 -0.097 0.000 2.057 322 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 322 K C 1.985 178.535 176.600 -0.083 0.000 1.049 322 K CA 0.503 56.735 56.287 -0.093 0.000 0.931 322 K CB -0.649 31.768 32.500 -0.138 0.000 0.714 322 K HN 0.022 nan 8.250 nan 0.000 0.440 323 L N 1.274 122.447 121.223 -0.082 0.000 2.187 323 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 323 L C 1.787 178.654 176.870 -0.005 0.000 1.100 323 L CA 1.751 56.569 54.840 -0.037 0.000 0.765 323 L CB -0.826 41.280 42.059 0.079 0.000 0.904 323 L HN 0.363 nan 8.230 nan 0.000 0.437 324 N N 0.094 118.792 118.700 -0.003 0.000 2.173 324 N HA -0.203 4.537 4.740 -0.000 0.000 0.184 324 N C 1.750 177.266 175.510 0.010 0.000 1.025 324 N CA 1.448 54.502 53.050 0.007 0.000 0.852 324 N CB 0.108 38.597 38.487 0.003 0.000 0.998 324 N HN 0.743 nan 8.380 nan 0.000 0.427 325 E N 0.496 120.698 120.200 0.004 0.000 2.106 325 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 325 E C 2.136 178.760 176.600 0.041 0.000 0.984 325 E CA 0.850 57.260 56.400 0.016 0.000 0.806 325 E CB -0.420 29.287 29.700 0.011 0.000 0.750 325 E HN 0.342 nan 8.360 nan 0.000 0.458 326 I N 0.942 121.541 120.570 0.048 0.000 2.226 326 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 326 I C 2.505 178.715 176.117 0.156 0.000 1.100 326 I CA 1.210 62.584 61.300 0.124 0.000 1.374 326 I CB -0.188 37.841 38.000 0.049 0.000 1.057 326 I HN 0.191 nan 8.210 nan 0.000 0.413 327 I N -0.236 120.399 120.570 0.108 0.000 2.286 327 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 327 I C 2.632 178.757 176.117 0.013 0.000 1.104 327 I CA 0.960 62.309 61.300 0.082 0.000 1.397 327 I CB -0.247 37.795 38.000 0.070 0.000 1.072 327 I HN 0.118 nan 8.210 nan 0.000 0.417 328 S N 0.532 116.242 115.700 0.017 0.000 2.374 328 S HA -0.278 4.192 4.470 -0.000 0.000 0.227 328 S C 2.003 176.600 174.600 -0.006 0.000 1.037 328 S CA 1.812 60.013 58.200 0.003 0.000 1.024 328 S CB -0.313 62.892 63.200 0.008 0.000 0.861 328 S HN 0.413 nan 8.310 nan 0.000 0.456 329 M N 0.558 120.163 119.600 0.007 0.000 2.349 329 M HA 0.031 4.511 4.480 -0.000 0.000 0.266 329 M C 0.230 176.508 176.300 -0.037 0.000 1.076 329 M CA 1.013 56.314 55.300 0.002 0.000 1.126 329 M CB 0.166 32.787 32.600 0.034 0.000 1.392 329 M HN 0.159 nan 8.290 nan 0.000 0.440 330 N N 0.896 119.542 118.700 -0.091 0.000 2.687 330 N HA 0.401 5.141 4.740 -0.000 0.000 0.275 330 N C -0.823 174.487 175.510 -0.334 0.000 1.789 330 N CA 0.218 53.134 53.050 -0.224 0.000 0.806 330 N CB 0.834 39.133 38.487 -0.315 0.000 1.256 330 N HN 0.374 nan 8.380 nan 0.000 0.500 331 G N -0.030 108.664 108.800 -0.177 0.000 2.351 331 G HA2 0.056 4.016 3.960 -0.000 0.000 0.279 331 G HA3 0.056 4.016 3.960 -0.000 0.000 0.279 331 G C -2.141 172.720 174.900 -0.066 0.000 1.297 331 G CA -0.820 44.197 45.100 -0.139 0.000 0.886 331 G HN 0.163 nan 8.290 nan 0.000 0.493 332 D N 0.617 120.993 120.400 -0.041 0.000 2.443 332 D HA 0.398 5.038 4.640 -0.000 0.000 0.221 332 D C 1.682 177.975 176.300 -0.011 0.000 1.097 332 D CA -0.308 53.678 54.000 -0.023 0.000 0.865 332 D CB 1.541 42.329 40.800 -0.019 0.000 1.034 332 D HN 0.136 nan 8.370 nan 0.000 0.511 333 V N 3.279 123.187 119.914 -0.009 0.000 2.515 333 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 333 V C 2.724 178.817 176.094 -0.002 0.000 1.058 333 V CA 2.075 64.374 62.300 -0.001 0.000 1.064 333 V CB -1.073 30.750 31.823 -0.001 0.000 0.675 333 V HN 0.712 nan 8.190 nan 0.000 0.461 334 T N -0.341 114.210 114.554 -0.005 0.000 2.652 334 T HA -0.349 4.001 4.350 -0.000 0.000 0.267 334 T C 1.933 176.630 174.700 -0.005 0.000 1.039 334 T CA 2.104 64.201 62.100 -0.005 0.000 1.153 334 T CB -0.424 68.440 68.868 -0.006 0.000 0.863 334 T HN 0.472 nan 8.240 nan 0.000 0.428 335 K N 0.184 120.580 120.400 -0.006 0.000 2.113 335 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 335 K C 2.336 178.932 176.600 -0.007 0.000 1.047 335 K CA 1.505 57.787 56.287 -0.008 0.000 0.928 335 K CB -0.435 32.060 32.500 -0.008 0.000 0.716 335 K HN 0.408 nan 8.250 nan 0.000 0.446 336 L N 1.423 122.645 121.223 -0.003 0.000 2.046 336 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 336 L C 1.729 178.597 176.870 -0.003 0.000 1.077 336 L CA 1.831 56.670 54.840 -0.001 0.000 0.747 336 L CB -0.221 41.843 42.059 0.008 0.000 0.896 336 L HN 0.043 nan 8.230 nan 0.000 0.432 337 K N -0.947 119.452 120.400 -0.002 0.000 2.148 337 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 337 K C 2.011 178.608 176.600 -0.005 0.000 1.050 337 K CA 1.611 57.897 56.287 -0.002 0.000 0.942 337 K CB -0.395 32.105 32.500 -0.001 0.000 0.724 337 K HN 0.644 nan 8.250 nan 0.000 0.446 338 T N -0.302 114.247 114.554 -0.007 0.000 2.915 338 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 338 T C 1.799 176.491 174.700 -0.012 0.000 1.071 338 T CA 0.641 62.735 62.100 -0.009 0.000 1.132 338 T CB -0.077 68.786 68.868 -0.009 0.000 0.878 338 T HN -0.066 nan 8.240 nan 0.000 0.479 339 I N 1.160 121.721 120.570 -0.015 0.000 2.353 339 I HA -0.003 4.167 4.170 -0.000 0.000 0.248 339 I C 2.694 178.798 176.117 -0.021 0.000 1.119 339 I CA 0.547 61.834 61.300 -0.022 0.000 1.417 339 I CB -1.097 36.886 38.000 -0.029 0.000 1.078 339 I HN 0.198 nan 8.210 nan 0.000 0.421 340 V N 0.601 120.507 119.914 -0.013 0.000 2.407 340 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 340 V C 2.660 178.750 176.094 -0.007 0.000 1.055 340 V CA 1.225 63.521 62.300 -0.006 0.000 1.049 340 V CB -0.480 31.345 31.823 0.003 0.000 0.662 340 V HN 0.179 nan 8.190 nan 0.000 0.455 341 V N -0.296 119.614 119.914 -0.008 0.000 2.343 341 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 341 V C 2.366 178.454 176.094 -0.010 0.000 1.051 341 V CA 1.855 64.150 62.300 -0.007 0.000 1.036 341 V CB -0.654 31.165 31.823 -0.007 0.000 0.654 341 V HN 0.541 nan 8.190 nan 0.000 0.451 342 K N 0.064 120.456 120.400 -0.013 0.000 2.288 342 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 342 K C 1.697 178.286 176.600 -0.018 0.000 1.048 342 K CA 1.114 57.392 56.287 -0.015 0.000 0.956 342 K CB -0.116 32.373 32.500 -0.019 0.000 0.746 342 K HN 0.368 nan 8.250 nan 0.000 0.461 343 S N 1.086 116.774 115.700 -0.019 0.000 2.743 343 S HA 0.100 4.570 4.470 -0.000 0.000 0.230 343 S C 0.013 174.606 174.600 -0.012 0.000 0.950 343 S CA -0.226 57.961 58.200 -0.021 0.000 0.976 343 S CB -0.053 63.131 63.200 -0.027 0.000 0.779 343 S HN 0.231 nan 8.310 nan 0.000 0.487 344 S N 0.226 115.920 115.700 -0.010 0.000 3.368 344 S HA -0.121 4.349 4.470 -0.000 0.000 0.632 344 S C 1.039 175.637 174.600 -0.003 0.000 2.690 344 S CA 0.432 58.628 58.200 -0.006 0.000 3.124 344 S CB -1.584 61.612 63.200 -0.007 0.000 0.317 344 S HN 1.199 nan 8.310 nan 0.000 1.617 345 G N 0.000 108.799 108.800 -0.001 0.000 5.446 345 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 345 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 345 G CA 0.000 45.101 45.100 0.002 0.000 0.502 345 G HN 0.000 nan 8.290 nan 0.000 0.925