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 1p84_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAFRKSNVYL SLVNSYIIDS PQPSSINYWW NMGSLLGLCL VIQIVTGIFM DATA SEQUENCE AMHYSSNIEL AFSSVEHIMR DVHNGYILRY LHANGASFFF MVMFMHMAKG DATA SEQUENCE LYYGSYRSPR VTLWNVGVII FTLTIATAFL GYCCVYGQMS HWGATVITNL DATA SEQUENCE FSAIPFVGND IVSWLWGGFS VSNPTIQRFF ALHYLVPFII AAMVIMHLMA DATA SEQUENCE LHIHGSSNPL GITGNLDRIP MHSYFIFKDL VTVFLFMLIL ALFVFYSPNT DATA SEQUENCE LGHPDNYIPG NPLVTPASIV PEWYLLPFYA ILRSIPDKLL GVITMFAAIL DATA SEQUENCE VLLVLPFTDR SVVRGNTFKV LSKFFFFIFV FNFVLLGQIG ACHVEVPYVL DATA SEQUENCE MGQIATFIYF AYFLIIVPVI STIENVLFYI GRVNK 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 A N 0.731 123.593 122.820 0.070 0.000 2.520 2 A HA 0.315 4.632 4.320 -0.005 0.000 0.235 2 A C 0.417 178.086 177.584 0.142 0.000 1.065 2 A CA 0.001 52.098 52.037 0.100 0.000 0.764 2 A CB -0.215 18.833 19.000 0.080 0.000 1.002 2 A HN 0.898 nan 8.150 nan 0.000 0.502 3 F N 1.868 121.826 119.950 0.014 0.000 2.171 3 F HA -0.207 4.317 4.527 -0.005 0.000 0.300 3 F C 2.506 178.315 175.800 0.015 0.000 1.090 3 F CA 2.001 60.008 58.000 0.012 0.000 1.293 3 F CB 0.067 39.075 39.000 0.013 0.000 1.013 3 F HN 0.799 nan 8.300 nan 0.000 0.486 4 R N 0.218 120.706 120.500 -0.021 0.000 2.241 4 R HA -0.157 4.180 4.340 -0.005 0.000 0.224 4 R C 1.706 177.936 176.300 -0.117 0.000 1.101 4 R CA 1.602 57.635 56.100 -0.112 0.000 0.995 4 R CB -0.379 29.916 30.300 -0.008 0.000 0.870 4 R HN 0.217 nan 8.270 nan 0.000 0.463 5 K N 0.689 121.046 120.400 -0.071 0.000 2.202 5 K HA 0.037 4.354 4.320 -0.005 0.000 0.201 5 K C 2.191 178.742 176.600 -0.082 0.000 1.051 5 K CA 1.179 57.436 56.287 -0.050 0.000 0.977 5 K CB 0.390 32.887 32.500 -0.005 0.000 0.792 5 K HN 0.302 nan 8.250 nan 0.000 0.469 6 S N 0.240 115.883 115.700 -0.095 0.000 2.406 6 S HA -0.027 4.440 4.470 -0.005 0.000 0.224 6 S C 0.884 175.377 174.600 -0.178 0.000 1.030 6 S CA -0.020 58.128 58.200 -0.086 0.000 0.958 6 S CB -0.513 62.694 63.200 0.010 0.000 0.811 6 S HN 0.251 nan 8.310 nan 0.000 0.489 7 N N 1.430 119.895 118.700 -0.392 0.000 2.458 7 N HA -0.015 4.722 4.740 -0.005 0.000 0.258 7 N C 1.207 176.524 175.510 -0.323 0.000 1.219 7 N CA 0.305 53.081 53.050 -0.455 0.000 0.902 7 N CB 1.448 39.405 38.487 -0.883 0.000 1.076 7 N HN 0.149 nan 8.380 nan 0.000 0.455 8 V N 5.501 125.202 119.914 -0.355 0.000 2.332 8 V HA -0.259 3.858 4.120 -0.005 0.000 0.248 8 V C 1.138 177.007 176.094 -0.375 0.000 1.055 8 V CA 1.746 63.801 62.300 -0.408 0.000 1.038 8 V CB -0.657 30.823 31.823 -0.571 0.000 0.651 8 V HN 0.737 nan 8.190 nan 0.000 0.450 9 Y N -0.697 119.545 120.300 -0.097 0.000 2.269 9 Y HA 0.089 4.637 4.550 -0.005 0.000 0.294 9 Y C 2.344 178.183 175.900 -0.101 0.000 1.120 9 Y CA 1.043 59.093 58.100 -0.084 0.000 1.159 9 Y CB -0.135 38.286 38.460 -0.065 0.000 1.024 9 Y HN 0.142 nan 8.280 nan 0.000 0.532 10 L N 0.029 121.232 121.223 -0.033 0.000 2.131 10 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 10 L C 2.570 179.399 176.870 -0.068 0.000 1.092 10 L CA 1.487 56.276 54.840 -0.084 0.000 0.759 10 L CB -0.695 41.234 42.059 -0.217 0.000 0.903 10 L HN 0.331 nan 8.230 nan 0.000 0.435 11 S N -0.294 115.353 115.700 -0.089 0.000 2.399 11 S HA -0.168 4.299 4.470 -0.005 0.000 0.231 11 S C 1.983 176.597 174.600 0.024 0.000 1.022 11 S CA 0.647 58.822 58.200 -0.042 0.000 0.983 11 S CB -0.442 62.724 63.200 -0.058 0.000 0.803 11 S HN 0.237 nan 8.310 nan 0.000 0.480 12 L N 1.481 122.725 121.223 0.036 0.000 1.994 12 L HA -0.015 4.322 4.340 -0.005 0.000 0.208 12 L C 2.744 179.689 176.870 0.124 0.000 1.071 12 L CA 1.464 56.358 54.840 0.090 0.000 0.745 12 L CB -1.360 40.714 42.059 0.025 0.000 0.892 12 L HN 0.298 nan 8.230 nan 0.000 0.431 13 V N 0.084 120.031 119.914 0.054 0.000 2.343 13 V HA -0.301 3.816 4.120 -0.005 0.000 0.247 13 V C 2.411 178.552 176.094 0.079 0.000 1.051 13 V CA 1.890 64.221 62.300 0.051 0.000 1.036 13 V CB -0.769 31.061 31.823 0.012 0.000 0.654 13 V HN 0.574 nan 8.190 nan 0.000 0.451 14 N N 0.660 119.394 118.700 0.056 0.000 2.084 14 N HA -0.192 4.545 4.740 -0.005 0.000 0.190 14 N C 2.082 177.644 175.510 0.086 0.000 1.030 14 N CA 1.955 55.039 53.050 0.055 0.000 0.849 14 N CB 0.002 38.505 38.487 0.026 0.000 1.012 14 N HN 0.603 nan 8.380 nan 0.000 0.423 15 S N -1.022 114.736 115.700 0.096 0.000 2.428 15 S HA -0.080 4.387 4.470 -0.005 0.000 0.230 15 S C 1.625 176.253 174.600 0.047 0.000 1.014 15 S CA 0.562 58.810 58.200 0.081 0.000 0.957 15 S CB -0.493 62.744 63.200 0.060 0.000 0.784 15 S HN 0.417 nan 8.310 nan 0.000 0.499 16 Y N 0.392 120.692 120.300 -0.000 0.000 2.479 16 Y HA 0.488 5.035 4.550 -0.005 0.000 0.283 16 Y C 1.935 177.864 175.900 0.047 0.000 1.109 16 Y CA 0.185 58.283 58.100 -0.004 0.000 1.239 16 Y CB 0.194 38.592 38.460 -0.102 0.000 1.108 16 Y HN 0.248 nan 8.280 nan 0.000 0.548 17 I N -1.777 118.904 120.570 0.186 0.000 4.312 17 I HA 0.028 4.195 4.170 -0.005 0.000 0.324 17 I C 1.181 177.381 176.117 0.138 0.000 1.298 17 I CA 0.384 61.766 61.300 0.137 0.000 1.231 17 I CB 0.510 38.562 38.000 0.086 0.000 1.152 17 I HN 0.056 nan 8.210 nan 0.000 0.421 18 I N 0.275 120.921 120.570 0.127 0.000 3.196 18 I HA 0.017 4.184 4.170 -0.005 0.000 0.248 18 I C 1.157 177.381 176.117 0.179 0.000 1.105 18 I CA 0.704 62.096 61.300 0.154 0.000 1.482 18 I CB 0.072 38.117 38.000 0.074 0.000 1.400 18 I HN -0.026 nan 8.210 nan 0.000 0.464 19 D N 0.744 121.220 120.400 0.127 0.000 2.339 19 D HA 0.039 4.676 4.640 -0.005 0.000 0.217 19 D C 0.820 177.173 176.300 0.089 0.000 1.050 19 D CA 0.306 54.371 54.000 0.110 0.000 0.856 19 D CB 0.172 41.019 40.800 0.078 0.000 0.922 19 D HN -0.037 nan 8.370 nan 0.000 0.518 20 S N 1.994 117.750 115.700 0.092 0.000 2.673 20 S HA 0.020 4.487 4.470 -0.005 0.000 0.308 20 S C -2.518 172.105 174.600 0.038 0.000 1.246 20 S CA -0.929 57.301 58.200 0.051 0.000 1.077 20 S CB 0.458 63.700 63.200 0.069 0.000 0.814 20 S HN -0.127 nan 8.310 nan 0.000 0.503 21 P HA 0.238 nan 4.420 nan 0.000 0.280 21 P C -0.790 176.480 177.300 -0.050 0.000 1.300 21 P CA -0.283 62.810 63.100 -0.012 0.000 0.785 21 P CB 0.607 32.282 31.700 -0.041 0.000 0.874 22 Q N 4.363 124.146 119.800 -0.029 0.000 2.266 22 Q HA 0.436 4.773 4.340 -0.005 0.000 0.261 22 Q C -2.450 173.475 176.000 -0.125 0.000 0.985 22 Q CA -2.642 53.067 55.803 -0.156 0.000 0.873 22 Q CB 0.592 29.101 28.738 -0.383 0.000 1.306 22 Q HN 0.261 nan 8.270 nan 0.000 0.447 23 P HA -0.018 nan 4.420 nan 0.000 0.271 23 P C 0.622 177.844 177.300 -0.131 0.000 1.226 23 P CA 0.256 63.248 63.100 -0.181 0.000 0.765 23 P CB 0.624 32.167 31.700 -0.262 0.000 0.835 24 S N 1.809 117.466 115.700 -0.071 0.000 2.440 24 S HA -0.188 4.279 4.470 -0.005 0.000 0.240 24 S C 1.474 176.048 174.600 -0.044 0.000 1.014 24 S CA 1.663 59.840 58.200 -0.038 0.000 0.980 24 S CB -1.078 62.069 63.200 -0.089 0.000 0.775 24 S HN 0.486 nan 8.310 nan 0.000 0.499 25 S N 1.492 117.124 115.700 -0.113 0.000 2.556 25 S HA 0.329 4.796 4.470 -0.005 0.000 0.216 25 S C 0.720 175.179 174.600 -0.235 0.000 0.970 25 S CA -0.591 57.530 58.200 -0.133 0.000 0.912 25 S CB -1.019 62.112 63.200 -0.116 0.000 0.790 25 S HN 0.738 nan 8.310 nan 0.000 0.504 26 I N 1.836 122.181 120.570 -0.376 0.000 2.815 26 I HA 0.297 4.464 4.170 -0.005 0.000 0.291 26 I C 0.154 176.120 176.117 -0.251 0.000 1.209 26 I CA -0.605 60.282 61.300 -0.689 0.000 1.431 26 I CB 0.072 37.432 38.000 -1.067 0.000 1.351 26 I HN 0.210 nan 8.210 nan 0.000 0.585 27 N N 3.409 122.058 118.700 -0.085 0.000 2.604 27 N HA 0.217 4.954 4.740 -0.005 0.000 0.297 27 N C 0.176 175.842 175.510 0.261 0.000 1.266 27 N CA -0.563 52.587 53.050 0.166 0.000 0.961 27 N CB -0.027 38.653 38.487 0.322 0.000 1.166 27 N HN 0.608 nan 8.380 nan 0.000 0.601 28 Y N -1.572 118.832 120.300 0.174 0.000 2.556 28 Y HA -0.053 4.494 4.550 -0.005 0.000 0.290 28 Y C 1.039 176.961 175.900 0.037 0.000 1.149 28 Y CA 0.803 58.942 58.100 0.064 0.000 1.329 28 Y CB -0.367 38.038 38.460 -0.092 0.000 0.975 28 Y HN 0.539 nan 8.280 nan 0.000 0.561 29 W N -2.075 119.488 121.300 0.437 0.000 2.519 29 W HA -0.134 4.523 4.660 -0.005 0.000 0.266 29 W C 1.638 178.254 176.519 0.161 0.000 1.253 29 W CA 0.247 57.752 57.345 0.268 0.000 1.274 29 W CB -0.363 29.211 29.460 0.190 0.000 1.114 29 W HN 0.119 nan 8.180 nan 0.000 0.596 30 W N 0.263 121.709 121.300 0.243 0.000 3.180 30 W HA -0.020 4.637 4.660 -0.005 0.000 0.254 30 W C 0.672 177.265 176.519 0.124 0.000 1.318 30 W CA 0.249 57.683 57.345 0.147 0.000 1.608 30 W CB -0.376 29.090 29.460 0.009 0.000 1.124 30 W HN -0.064 nan 8.180 nan 0.000 0.694 31 N N -0.230 118.653 118.700 0.305 0.000 2.412 31 N HA -0.066 4.671 4.740 -0.005 0.000 0.184 31 N C 1.768 177.356 175.510 0.131 0.000 1.101 31 N CA 0.687 53.860 53.050 0.205 0.000 0.881 31 N CB -0.260 38.366 38.487 0.232 0.000 0.969 31 N HN -0.058 nan 8.380 nan 0.000 0.459 32 M N -0.452 119.243 119.600 0.159 0.000 2.229 32 M HA 0.087 4.564 4.480 -0.005 0.000 0.264 32 M C 2.101 178.339 176.300 -0.104 0.000 1.063 32 M CA 0.853 56.205 55.300 0.086 0.000 1.114 32 M CB -1.449 31.294 32.600 0.238 0.000 1.387 32 M HN 0.142 nan 8.290 nan 0.000 0.420 33 G N 0.877 109.614 108.800 -0.105 0.000 2.459 33 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.217 33 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.217 33 G C 1.723 176.539 174.900 -0.140 0.000 1.183 33 G CA 1.693 46.657 45.100 -0.226 0.000 0.776 33 G HN 0.584 nan 8.290 nan 0.000 0.552 34 S N 0.491 116.151 115.700 -0.068 0.000 2.382 34 S HA -0.039 4.428 4.470 -0.005 0.000 0.228 34 S C 2.250 176.745 174.600 -0.174 0.000 1.027 34 S CA 1.180 59.328 58.200 -0.086 0.000 0.991 34 S CB -0.404 62.771 63.200 -0.043 0.000 0.823 34 S HN 0.082 nan 8.310 nan 0.000 0.469 35 L N 1.337 122.437 121.223 -0.205 0.000 2.127 35 L HA 0.121 4.458 4.340 -0.005 0.000 0.211 35 L C 2.338 178.962 176.870 -0.411 0.000 1.089 35 L CA 1.276 55.892 54.840 -0.372 0.000 0.757 35 L CB -0.885 40.976 42.059 -0.331 0.000 0.899 35 L HN 0.363 nan 8.230 nan 0.000 0.434 36 L N -1.810 119.244 121.223 -0.282 0.000 2.156 36 L HA -0.071 4.266 4.340 -0.005 0.000 0.208 36 L C 2.425 179.130 176.870 -0.275 0.000 1.095 36 L CA 1.022 55.721 54.840 -0.235 0.000 0.770 36 L CB -0.992 40.969 42.059 -0.163 0.000 0.914 36 L HN 0.366 nan 8.230 nan 0.000 0.439 37 G N -0.137 108.529 108.800 -0.223 0.000 2.404 37 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.215 37 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.215 37 G C 1.599 176.348 174.900 -0.252 0.000 1.174 37 G CA 0.289 45.273 45.100 -0.193 0.000 0.780 37 G HN 0.199 nan 8.290 nan 0.000 0.537 38 L N 0.348 121.406 121.223 -0.276 0.000 2.013 38 L HA -0.182 4.155 4.340 -0.005 0.000 0.212 38 L C 2.920 179.593 176.870 -0.328 0.000 1.073 38 L CA 1.753 56.429 54.840 -0.273 0.000 0.753 38 L CB -0.488 41.383 42.059 -0.314 0.000 0.890 38 L HN 0.294 nan 8.230 nan 0.000 0.432 39 C N -0.553 118.450 119.300 -0.496 0.000 2.413 39 C HA -0.203 4.254 4.460 -0.005 0.000 0.276 39 C C 2.650 177.182 174.990 -0.764 0.000 1.248 39 C CA 0.705 59.331 59.018 -0.653 0.000 1.742 39 C CB -0.968 26.154 27.740 -1.029 0.000 2.017 39 C HN 0.583 nan 8.230 nan 0.000 0.481 40 L N 0.724 121.507 121.223 -0.734 0.000 2.046 40 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 40 L C 2.461 179.163 176.870 -0.281 0.000 1.077 40 L CA 1.846 56.410 54.840 -0.460 0.000 0.747 40 L CB -0.658 41.252 42.059 -0.249 0.000 0.896 40 L HN 0.204 nan 8.230 nan 0.000 0.432 41 V N -0.342 119.433 119.914 -0.232 0.000 2.270 41 V HA -0.299 3.818 4.120 -0.005 0.000 0.245 41 V C 2.482 178.511 176.094 -0.109 0.000 1.043 41 V CA 2.113 64.325 62.300 -0.146 0.000 1.014 41 V CB -0.475 31.281 31.823 -0.112 0.000 0.645 41 V HN 0.390 nan 8.190 nan 0.000 0.447 42 I N -0.140 120.361 120.570 -0.115 0.000 2.248 42 I HA -0.288 3.879 4.170 -0.005 0.000 0.248 42 I C 2.714 178.823 176.117 -0.014 0.000 1.107 42 I CA 1.298 62.567 61.300 -0.051 0.000 1.373 42 I CB -0.345 37.632 38.000 -0.039 0.000 1.055 42 I HN 0.371 nan 8.210 nan 0.000 0.418 43 Q N 0.273 120.024 119.800 -0.081 0.000 2.083 43 Q HA -0.059 4.278 4.340 -0.005 0.000 0.198 43 Q C 2.329 178.371 176.000 0.070 0.000 0.969 43 Q CA 1.481 57.283 55.803 -0.003 0.000 0.838 43 Q CB -0.186 28.491 28.738 -0.103 0.000 0.900 43 Q HN 0.559 nan 8.270 nan 0.000 0.436 44 I N -0.038 120.489 120.570 -0.071 0.000 2.202 44 I HA -0.220 3.947 4.170 -0.005 0.000 0.242 44 I C 2.256 178.342 176.117 -0.051 0.000 1.091 44 I CA 0.696 61.915 61.300 -0.135 0.000 1.368 44 I CB -0.288 37.568 38.000 -0.240 0.000 1.058 44 I HN -0.033 nan 8.210 nan 0.000 0.410 45 V N 1.075 120.999 119.914 0.016 0.000 2.237 45 V HA -0.307 3.810 4.120 -0.005 0.000 0.245 45 V C 2.739 178.955 176.094 0.203 0.000 1.046 45 V CA 2.679 65.052 62.300 0.123 0.000 1.007 45 V CB -1.351 30.546 31.823 0.124 0.000 0.638 45 V HN 0.625 nan 8.190 nan 0.000 0.445 46 T N -1.262 113.373 114.554 0.136 0.000 2.881 46 T HA -0.100 4.247 4.350 -0.005 0.000 0.270 46 T C 1.899 176.573 174.700 -0.044 0.000 1.068 46 T CA 1.532 63.692 62.100 0.100 0.000 1.131 46 T CB -0.768 68.172 68.868 0.119 0.000 0.871 46 T HN 0.506 nan 8.240 nan 0.000 0.479 47 G N 1.360 110.080 108.800 -0.134 0.000 2.394 47 G HA2 0.019 3.976 3.960 -0.005 0.000 0.215 47 G HA3 0.019 3.976 3.960 -0.005 0.000 0.215 47 G C 1.526 176.285 174.900 -0.236 0.000 1.165 47 G CA 0.586 45.464 45.100 -0.371 0.000 0.784 47 G HN 0.564 nan 8.290 nan 0.000 0.535 48 I N -0.369 120.096 120.570 -0.174 0.000 2.252 48 I HA -0.075 4.091 4.170 -0.005 0.000 0.245 48 I C 2.392 178.419 176.117 -0.151 0.000 1.102 48 I CA 0.798 61.980 61.300 -0.195 0.000 1.385 48 I CB -0.237 37.645 38.000 -0.196 0.000 1.064 48 I HN 0.072 nan 8.210 nan 0.000 0.414 49 F N 0.252 120.167 119.950 -0.059 0.000 2.216 49 F HA -0.184 4.340 4.527 -0.006 0.000 0.300 49 F C 2.528 178.328 175.800 -0.001 0.000 1.085 49 F CA 1.334 59.319 58.000 -0.026 0.000 1.326 49 F CB -0.338 38.657 39.000 -0.009 0.000 1.027 49 F HN -0.026 nan 8.300 nan 0.000 0.497 50 M N -0.871 118.805 119.600 0.128 0.000 2.288 50 M HA -0.071 4.406 4.480 -0.005 0.000 0.266 50 M C 2.412 178.766 176.300 0.090 0.000 1.072 50 M CA 1.122 56.483 55.300 0.102 0.000 1.132 50 M CB -0.444 32.128 32.600 -0.046 0.000 1.386 50 M HN 0.153 nan 8.290 nan 0.000 0.432 51 A N 0.292 123.137 122.820 0.042 0.000 2.070 51 A HA -0.144 4.173 4.320 -0.005 0.000 0.220 51 A C 2.038 179.683 177.584 0.101 0.000 1.159 51 A CA 1.321 53.440 52.037 0.138 0.000 0.656 51 A CB -0.630 18.504 19.000 0.222 0.000 0.800 51 A HN 0.475 nan 8.150 nan 0.000 0.453 52 M N -1.244 118.331 119.600 -0.040 0.000 2.296 52 M HA -0.087 4.390 4.480 -0.005 0.000 0.265 52 M C 1.183 177.307 176.300 -0.293 0.000 1.064 52 M CA 1.054 56.225 55.300 -0.215 0.000 1.109 52 M CB -0.206 32.158 32.600 -0.393 0.000 1.396 52 M HN 0.478 nan 8.290 nan 0.000 0.430 53 H N -2.889 116.240 119.070 0.099 0.000 2.755 53 H HA 0.175 4.728 4.556 -0.006 0.000 0.273 53 H C -0.545 174.864 175.328 0.134 0.000 1.055 53 H CA -0.145 55.973 56.048 0.118 0.000 1.191 53 H CB 0.152 29.957 29.762 0.071 0.000 1.536 53 H HN 0.255 nan 8.280 nan 0.000 0.529 54 Y N 1.933 122.251 120.300 0.030 0.000 2.310 54 Y HA 0.351 4.900 4.550 -0.003 0.000 0.326 54 Y C -0.268 175.525 175.900 -0.178 0.000 1.151 54 Y CA -0.547 57.498 58.100 -0.092 0.000 1.195 54 Y CB 1.096 39.433 38.460 -0.205 0.000 1.210 54 Y HN -0.205 nan 8.280 nan 0.000 0.483 55 S N 3.001 118.148 115.700 -0.922 0.000 2.478 55 S HA 0.155 4.622 4.470 -0.005 0.000 0.312 55 S C 0.483 174.403 174.600 -1.134 0.000 1.094 55 S CA -0.338 57.421 58.200 -0.735 0.000 1.081 55 S CB 1.394 64.347 63.200 -0.412 0.000 1.007 55 S HN 0.794 nan 8.310 nan 0.000 0.475 56 S N 2.418 117.717 115.700 -0.668 0.000 2.527 56 S HA 0.027 4.494 4.470 -0.005 0.000 0.222 56 S C 0.402 174.866 174.600 -0.226 0.000 0.985 56 S CA -0.008 57.979 58.200 -0.355 0.000 0.921 56 S CB -0.449 62.753 63.200 0.004 0.000 0.772 56 S HN 0.633 nan 8.310 nan 0.000 0.529 57 N N 1.563 120.121 118.700 -0.236 0.000 2.353 57 N HA 0.155 4.892 4.740 -0.005 0.000 0.248 57 N C 0.758 176.131 175.510 -0.229 0.000 1.240 57 N CA 0.201 53.135 53.050 -0.193 0.000 0.862 57 N CB 0.304 38.690 38.487 -0.167 0.000 1.086 57 N HN 0.260 nan 8.380 nan 0.000 0.453 58 I N 1.445 121.859 120.570 -0.259 0.000 2.454 58 I HA -0.248 3.919 4.170 -0.005 0.000 0.254 58 I C 0.897 176.843 176.117 -0.285 0.000 1.156 58 I CA 1.437 62.503 61.300 -0.390 0.000 1.433 58 I CB 0.151 37.875 38.000 -0.459 0.000 1.082 58 I HN 0.565 nan 8.210 nan 0.000 0.432 59 E N 0.052 120.142 120.200 -0.182 0.000 2.435 59 E HA 0.013 4.360 4.350 -0.005 0.000 0.195 59 E C 1.482 178.034 176.600 -0.079 0.000 1.029 59 E CA 0.666 57.000 56.400 -0.111 0.000 0.865 59 E CB 0.144 29.788 29.700 -0.093 0.000 0.833 59 E HN 0.487 nan 8.360 nan 0.000 0.510 60 L N -1.003 120.150 121.223 -0.116 0.000 2.878 60 L HA 0.400 4.736 4.340 -0.005 0.000 0.253 60 L C 1.997 178.787 176.870 -0.132 0.000 1.135 60 L CA 0.273 55.045 54.840 -0.112 0.000 0.943 60 L CB 0.036 41.999 42.059 -0.159 0.000 1.307 60 L HN 0.080 nan 8.230 nan 0.000 0.545 61 A N 1.138 123.862 122.820 -0.160 0.000 1.859 61 A HA -0.301 4.016 4.320 -0.005 0.000 0.217 61 A C 2.100 179.714 177.584 0.049 0.000 1.198 61 A CA 2.052 53.992 52.037 -0.161 0.000 0.629 61 A CB -0.902 18.075 19.000 -0.038 0.000 0.830 61 A HN 0.377 nan 8.150 nan 0.000 0.446 62 F N 1.066 121.049 119.950 0.055 0.000 2.095 62 F HA -0.182 4.342 4.527 -0.006 0.000 0.298 62 F C 2.661 178.499 175.800 0.063 0.000 1.104 62 F CA 2.119 60.174 58.000 0.092 0.000 1.232 62 F CB -0.256 38.814 39.000 0.117 0.000 0.987 62 F HN 0.199 nan 8.300 nan 0.000 0.475 63 S N -0.535 115.299 115.700 0.222 0.000 2.402 63 S HA -0.176 4.291 4.470 -0.005 0.000 0.229 63 S C 2.193 176.809 174.600 0.026 0.000 1.021 63 S CA 1.178 59.452 58.200 0.122 0.000 0.974 63 S CB -0.580 62.686 63.200 0.110 0.000 0.800 63 S HN 0.617 nan 8.310 nan 0.000 0.484 64 S N 1.051 116.740 115.700 -0.019 0.000 2.428 64 S HA -0.010 4.457 4.470 -0.005 0.000 0.230 64 S C 1.764 176.409 174.600 0.075 0.000 1.014 64 S CA 0.798 59.004 58.200 0.010 0.000 0.957 64 S CB -0.457 62.657 63.200 -0.142 0.000 0.784 64 S HN 0.291 nan 8.310 nan 0.000 0.499 65 V N 1.821 121.736 119.914 0.001 0.000 2.488 65 V HA -0.019 4.098 4.120 -0.005 0.000 0.246 65 V C 2.916 178.955 176.094 -0.093 0.000 1.046 65 V CA 1.559 63.837 62.300 -0.037 0.000 1.053 65 V CB -0.643 31.107 31.823 -0.121 0.000 0.679 65 V HN 0.406 nan 8.190 nan 0.000 0.458 66 E N -0.013 120.114 120.200 -0.122 0.000 2.150 66 E HA -0.229 4.118 4.350 -0.005 0.000 0.193 66 E C 2.143 178.747 176.600 0.008 0.000 0.985 66 E CA 1.454 57.818 56.400 -0.061 0.000 0.814 66 E CB -0.321 29.368 29.700 -0.018 0.000 0.752 66 E HN 0.805 nan 8.360 nan 0.000 0.466 67 H N 0.611 119.641 119.070 -0.066 0.000 2.387 67 H HA 0.010 4.564 4.556 -0.003 0.000 0.299 67 H C 2.002 177.268 175.328 -0.102 0.000 1.090 67 H CA 1.455 57.462 56.048 -0.069 0.000 1.332 67 H CB -0.255 29.474 29.762 -0.055 0.000 1.386 67 H HN 0.076 nan 8.280 nan 0.000 0.516 68 I N -0.322 120.125 120.570 -0.203 0.000 2.394 68 I HA -0.216 3.951 4.170 -0.005 0.000 0.251 68 I C 1.866 177.845 176.117 -0.231 0.000 1.136 68 I CA 0.729 61.855 61.300 -0.290 0.000 1.425 68 I CB -0.158 37.765 38.000 -0.128 0.000 1.079 68 I HN 0.324 nan 8.210 nan 0.000 0.425 69 M N 0.021 119.533 119.600 -0.147 0.000 2.200 69 M HA -0.083 4.394 4.480 -0.005 0.000 0.265 69 M C 2.246 178.511 176.300 -0.060 0.000 1.066 69 M CA 1.722 56.962 55.300 -0.099 0.000 1.127 69 M CB -0.835 31.719 32.600 -0.076 0.000 1.379 69 M HN 0.204 nan 8.290 nan 0.000 0.420 70 R N -0.514 119.938 120.500 -0.080 0.000 2.167 70 R HA 0.018 4.354 4.340 -0.005 0.000 0.201 70 R C 1.330 177.570 176.300 -0.100 0.000 1.024 70 R CA 0.753 56.817 56.100 -0.059 0.000 1.053 70 R CB 0.211 30.498 30.300 -0.022 0.000 0.987 70 R HN 0.301 nan 8.270 nan 0.000 0.493 71 D N 0.215 120.503 120.400 -0.187 0.000 2.394 71 D HA 0.036 4.673 4.640 -0.005 0.000 0.226 71 D C 0.397 176.427 176.300 -0.451 0.000 0.990 71 D CA 0.328 54.175 54.000 -0.255 0.000 0.902 71 D CB 0.216 40.934 40.800 -0.136 0.000 1.038 71 D HN -0.130 nan 8.370 nan 0.000 0.499 72 V N 3.531 123.117 119.914 -0.547 0.000 2.521 72 V HA -0.045 4.072 4.120 -0.005 0.000 0.286 72 V C 0.477 176.331 176.094 -0.399 0.000 1.034 72 V CA -0.150 61.801 62.300 -0.582 0.000 1.045 72 V CB 0.256 31.649 31.823 -0.717 0.000 0.974 72 V HN 0.221 nan 8.190 nan 0.000 0.480 73 H N 6.904 125.885 119.070 -0.149 0.000 3.046 73 H HA 0.054 4.607 4.556 -0.005 0.000 0.303 73 H C 1.142 176.390 175.328 -0.133 0.000 1.002 73 H CA 0.527 56.523 56.048 -0.088 0.000 1.460 73 H CB 0.089 29.821 29.762 -0.050 0.000 1.493 73 H HN 0.775 nan 8.280 nan 0.000 0.559 74 N N 1.754 120.425 118.700 -0.049 0.000 2.828 74 N HA -0.165 4.572 4.740 -0.005 0.000 0.248 74 N C 1.576 176.847 175.510 -0.399 0.000 1.044 74 N CA 0.870 53.755 53.050 -0.275 0.000 0.851 74 N CB -1.324 37.053 38.487 -0.184 0.000 1.136 74 N HN 0.830 nan 8.380 nan 0.000 0.572 75 G N 0.606 109.236 108.800 -0.284 0.000 2.446 75 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.217 75 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.217 75 G C 1.237 175.962 174.900 -0.292 0.000 1.168 75 G CA 1.415 46.357 45.100 -0.264 0.000 0.771 75 G HN 0.659 nan 8.290 nan 0.000 0.551 76 Y N 0.148 120.316 120.300 -0.220 0.000 2.274 76 Y HA 0.097 4.643 4.550 -0.006 0.000 0.290 76 Y C 2.387 178.108 175.900 -0.299 0.000 1.145 76 Y CA 0.675 58.567 58.100 -0.347 0.000 1.203 76 Y CB -0.509 37.795 38.460 -0.260 0.000 0.984 76 Y HN 0.192 nan 8.280 nan 0.000 0.533 77 I N 0.365 120.411 120.570 -0.873 0.000 2.252 77 I HA -0.257 3.909 4.170 -0.005 0.000 0.245 77 I C 2.401 178.352 176.117 -0.278 0.000 1.102 77 I CA 1.225 62.206 61.300 -0.533 0.000 1.385 77 I CB -0.315 37.365 38.000 -0.533 0.000 1.064 77 I HN 0.312 nan 8.210 nan 0.000 0.414 78 L N -0.011 121.054 121.223 -0.264 0.000 2.017 78 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 78 L C 2.823 179.648 176.870 -0.075 0.000 1.073 78 L CA 1.179 55.934 54.840 -0.142 0.000 0.745 78 L CB -0.649 41.335 42.059 -0.124 0.000 0.894 78 L HN 0.237 nan 8.230 nan 0.000 0.432 79 R N -0.282 120.137 120.500 -0.135 0.000 2.066 79 R HA -0.184 4.153 4.340 -0.005 0.000 0.232 79 R C 2.356 178.678 176.300 0.036 0.000 1.131 79 R CA 1.701 57.751 56.100 -0.085 0.000 0.955 79 R CB -0.462 29.716 30.300 -0.204 0.000 0.851 79 R HN 0.254 nan 8.270 nan 0.000 0.432 80 Y N 0.810 121.122 120.300 0.021 0.000 2.274 80 Y HA -0.121 4.426 4.550 -0.005 0.000 0.290 80 Y C 2.314 178.205 175.900 -0.014 0.000 1.145 80 Y CA 0.485 58.594 58.100 0.016 0.000 1.203 80 Y CB -0.591 37.853 38.460 -0.026 0.000 0.984 80 Y HN 0.041 nan 8.280 nan 0.000 0.533 81 L N -1.311 119.970 121.223 0.097 0.000 2.044 81 L HA -0.248 4.089 4.340 -0.005 0.000 0.205 81 L C 2.438 179.367 176.870 0.097 0.000 1.075 81 L CA 1.614 56.474 54.840 0.032 0.000 0.747 81 L CB -0.379 41.673 42.059 -0.011 0.000 0.903 81 L HN 0.228 nan 8.230 nan 0.000 0.435 82 H N -0.451 118.640 119.070 0.035 0.000 2.321 82 H HA -0.149 4.404 4.556 -0.005 0.000 0.300 82 H C 2.061 177.463 175.328 0.125 0.000 1.087 82 H CA 1.867 57.954 56.048 0.065 0.000 1.319 82 H CB 0.051 29.845 29.762 0.052 0.000 1.379 82 H HN 0.381 nan 8.280 nan 0.000 0.501 83 A N 0.435 123.384 122.820 0.215 0.000 1.855 83 A HA -0.173 4.144 4.320 -0.005 0.000 0.215 83 A C 2.268 179.981 177.584 0.214 0.000 1.191 83 A CA 1.625 53.790 52.037 0.214 0.000 0.613 83 A CB -0.493 18.668 19.000 0.269 0.000 0.829 83 A HN 0.564 nan 8.150 nan 0.000 0.442 84 N N -0.062 118.757 118.700 0.198 0.000 2.309 84 N HA -0.109 4.628 4.740 -0.005 0.000 0.182 84 N C 1.780 177.405 175.510 0.192 0.000 1.018 84 N CA 1.136 54.301 53.050 0.192 0.000 0.876 84 N CB -0.311 38.232 38.487 0.093 0.000 0.972 84 N HN 0.517 nan 8.380 nan 0.000 0.434 85 G N 0.971 109.828 108.800 0.096 0.000 2.408 85 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.217 85 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.217 85 G C 1.697 176.720 174.900 0.206 0.000 1.150 85 G CA 0.893 46.050 45.100 0.095 0.000 0.776 85 G HN 0.372 nan 8.290 nan 0.000 0.542 86 A N 0.738 123.662 122.820 0.174 0.000 1.902 86 A HA -0.005 4.312 4.320 -0.005 0.000 0.217 86 A C 2.697 180.485 177.584 0.340 0.000 1.181 86 A CA 2.286 54.458 52.037 0.226 0.000 0.623 86 A CB -0.683 18.427 19.000 0.184 0.000 0.818 86 A HN 0.307 nan 8.150 nan 0.000 0.443 87 S N -1.134 114.832 115.700 0.443 0.000 2.356 87 S HA -0.093 4.374 4.470 -0.005 0.000 0.223 87 S C 1.617 176.568 174.600 0.584 0.000 1.032 87 S CA 1.402 59.977 58.200 0.624 0.000 1.005 87 S CB -0.532 63.112 63.200 0.740 0.000 0.867 87 S HN 0.570 nan 8.310 nan 0.000 0.449 88 F N 0.413 120.533 119.950 0.283 0.000 2.216 88 F HA -0.101 4.423 4.527 -0.005 0.000 0.300 88 F C 2.081 178.092 175.800 0.351 0.000 1.085 88 F CA 0.701 58.867 58.000 0.277 0.000 1.326 88 F CB -0.252 38.839 39.000 0.152 0.000 1.027 88 F HN 0.200 nan 8.300 nan 0.000 0.497 89 F N 0.016 120.090 119.950 0.206 0.000 2.134 89 F HA -0.220 4.304 4.527 -0.005 0.000 0.299 89 F C 1.903 177.521 175.800 -0.303 0.000 1.097 89 F CA 1.369 59.306 58.000 -0.104 0.000 1.264 89 F CB -1.124 37.698 39.000 -0.298 0.000 1.001 89 F HN -0.092 nan 8.300 nan 0.000 0.479 90 F N -0.509 119.413 119.950 -0.046 0.000 2.206 90 F HA -0.154 4.369 4.527 -0.005 0.000 0.298 90 F C 2.516 178.201 175.800 -0.193 0.000 1.090 90 F CA 1.064 58.820 58.000 -0.408 0.000 1.323 90 F CB -0.741 37.790 39.000 -0.782 0.000 1.028 90 F HN -0.108 nan 8.300 nan 0.000 0.492 91 M N -0.596 119.246 119.600 0.403 0.000 2.080 91 M HA -0.207 4.270 4.480 -0.005 0.000 0.260 91 M C 2.136 178.633 176.300 0.328 0.000 1.068 91 M CA 1.415 56.994 55.300 0.464 0.000 1.109 91 M CB -0.679 32.046 32.600 0.208 0.000 1.342 91 M HN -0.035 nan 8.290 nan 0.000 0.405 92 V N -0.013 120.054 119.914 0.256 0.000 2.427 92 V HA -0.255 3.862 4.120 -0.005 0.000 0.248 92 V C 2.320 178.525 176.094 0.186 0.000 1.051 92 V CA 1.581 64.018 62.300 0.228 0.000 1.048 92 V CB -0.538 31.395 31.823 0.184 0.000 0.666 92 V HN 0.516 nan 8.190 nan 0.000 0.456 93 M N -0.881 118.758 119.600 0.065 0.000 2.132 93 M HA -0.158 4.319 4.480 -0.005 0.000 0.263 93 M C 2.068 178.436 176.300 0.113 0.000 1.065 93 M CA 2.063 57.363 55.300 -0.000 0.000 1.122 93 M CB -0.175 32.272 32.600 -0.255 0.000 1.365 93 M HN 0.304 nan 8.290 nan 0.000 0.411 94 F N 0.325 120.398 119.950 0.205 0.000 2.126 94 F HA -0.215 4.309 4.527 -0.005 0.000 0.299 94 F C 2.231 178.131 175.800 0.167 0.000 1.096 94 F CA 1.474 59.573 58.000 0.166 0.000 1.255 94 F CB -1.008 38.153 39.000 0.268 0.000 0.997 94 F HN 0.171 nan 8.300 nan 0.000 0.479 95 M N -1.439 118.416 119.600 0.425 0.000 2.175 95 M HA -0.207 4.270 4.480 -0.005 0.000 0.264 95 M C 2.219 178.734 176.300 0.359 0.000 1.063 95 M CA 1.545 57.088 55.300 0.404 0.000 1.119 95 M CB -0.616 32.281 32.600 0.494 0.000 1.377 95 M HN 0.102 nan 8.290 nan 0.000 0.415 96 H N 0.293 119.488 119.070 0.207 0.000 2.326 96 H HA -0.042 4.511 4.556 -0.005 0.000 0.301 96 H C 1.847 177.251 175.328 0.127 0.000 1.081 96 H CA 1.999 58.132 56.048 0.141 0.000 1.334 96 H CB 0.012 29.829 29.762 0.092 0.000 1.385 96 H HN 0.241 nan 8.280 nan 0.000 0.504 97 M N -0.657 119.010 119.600 0.113 0.000 2.099 97 M HA -0.091 4.386 4.480 -0.005 0.000 0.262 97 M C 2.633 179.028 176.300 0.159 0.000 1.067 97 M CA 1.526 56.871 55.300 0.075 0.000 1.124 97 M CB -0.183 32.420 32.600 0.005 0.000 1.353 97 M HN 0.416 nan 8.290 nan 0.000 0.410 98 A N 0.352 123.259 122.820 0.145 0.000 1.933 98 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 98 A C 2.209 179.823 177.584 0.049 0.000 1.175 98 A CA 1.704 53.829 52.037 0.146 0.000 0.628 98 A CB -0.660 18.413 19.000 0.120 0.000 0.814 98 A HN 0.324 nan 8.150 nan 0.000 0.444 99 K N 0.108 120.483 120.400 -0.042 0.000 2.063 99 K HA -0.133 4.184 4.320 -0.005 0.000 0.208 99 K C 1.998 178.576 176.600 -0.037 0.000 1.048 99 K CA 1.842 58.048 56.287 -0.136 0.000 0.928 99 K CB -0.929 31.522 32.500 -0.082 0.000 0.713 99 K HN 0.377 nan 8.250 nan 0.000 0.442 100 G N 1.242 110.043 108.800 0.003 0.000 2.408 100 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.217 100 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.217 100 G C 1.567 176.513 174.900 0.078 0.000 1.150 100 G CA 0.415 45.557 45.100 0.070 0.000 0.776 100 G HN 0.237 nan 8.290 nan 0.000 0.542 101 L N -0.650 120.653 121.223 0.133 0.000 2.017 101 L HA 0.030 4.367 4.340 -0.005 0.000 0.208 101 L C 2.477 179.359 176.870 0.021 0.000 1.073 101 L CA 1.409 56.328 54.840 0.131 0.000 0.745 101 L CB -0.941 41.252 42.059 0.223 0.000 0.894 101 L HN 0.370 nan 8.230 nan 0.000 0.432 102 Y N -1.371 118.697 120.300 -0.387 0.000 2.181 102 Y HA -0.287 4.260 4.550 -0.005 0.000 0.288 102 Y C 1.814 177.307 175.900 -0.678 0.000 1.146 102 Y CA 1.716 59.267 58.100 -0.915 0.000 1.164 102 Y CB -0.216 37.338 38.460 -1.511 0.000 0.982 102 Y HN 0.226 nan 8.280 nan 0.000 0.515 103 Y N -0.254 119.932 120.300 -0.190 0.000 2.461 103 Y HA 0.262 4.809 4.550 -0.005 0.000 0.277 103 Y C 1.638 177.387 175.900 -0.250 0.000 1.182 103 Y CA 0.138 58.136 58.100 -0.169 0.000 1.276 103 Y CB 0.151 38.613 38.460 0.002 0.000 1.087 103 Y HN 0.200 nan 8.280 nan 0.000 0.519 104 G N 0.003 108.654 108.800 -0.250 0.000 2.246 104 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.273 104 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.273 104 G C 0.963 175.436 174.900 -0.712 0.000 1.055 104 G CA 0.620 45.307 45.100 -0.688 0.000 0.851 104 G HN 0.403 nan 8.290 nan 0.000 0.500 105 S N -0.795 114.654 115.700 -0.417 0.000 2.447 105 S HA -0.077 4.390 4.470 -0.005 0.000 0.233 105 S C 1.876 176.285 174.600 -0.318 0.000 1.006 105 S CA 1.677 59.737 58.200 -0.234 0.000 0.957 105 S CB -0.335 62.830 63.200 -0.059 0.000 0.773 105 S HN 1.016 nan 8.310 nan 0.000 0.507 106 Y N 1.370 121.400 120.300 -0.451 0.000 2.561 106 Y HA 0.299 4.846 4.550 -0.005 0.000 0.291 106 Y C 0.794 176.434 175.900 -0.434 0.000 1.141 106 Y CA -0.656 57.037 58.100 -0.678 0.000 1.303 106 Y CB -0.629 36.786 38.460 -1.742 0.000 1.015 106 Y HN -0.037 nan 8.280 nan 0.000 0.547 107 R N 1.071 121.082 120.500 -0.816 0.000 2.707 107 R HA 0.169 4.506 4.340 -0.005 0.000 0.270 107 R C 0.570 176.691 176.300 -0.298 0.000 1.083 107 R CA 0.067 55.861 56.100 -0.511 0.000 1.182 107 R CB 0.468 30.453 30.300 -0.525 0.000 1.084 107 R HN 0.281 nan 8.270 nan 0.000 0.528 108 S N 1.632 117.185 115.700 -0.246 0.000 2.558 108 S HA 0.062 4.529 4.470 -0.005 0.000 0.288 108 S C -1.475 172.987 174.600 -0.230 0.000 1.318 108 S CA -1.132 56.946 58.200 -0.203 0.000 1.056 108 S CB 0.493 63.592 63.200 -0.168 0.000 0.853 108 S HN 0.492 nan 8.310 nan 0.000 0.505 109 P HA 0.276 nan 4.420 nan 0.000 0.243 109 P C -0.285 176.855 177.300 -0.266 0.000 1.672 109 P CA -0.170 62.711 63.100 -0.365 0.000 1.000 109 P CB -0.112 31.138 31.700 -0.750 0.000 1.562 110 R N -0.397 120.015 120.500 -0.148 0.000 2.633 110 R HA 0.204 4.541 4.340 -0.005 0.000 0.348 110 R C 1.394 177.728 176.300 0.056 0.000 1.100 110 R CA -0.206 55.883 56.100 -0.019 0.000 1.068 110 R CB 0.274 30.565 30.300 -0.015 0.000 1.351 110 R HN -0.017 nan 8.270 nan 0.000 0.575 111 V N 0.227 120.159 119.914 0.029 0.000 2.295 111 V HA -0.259 3.858 4.120 -0.005 0.000 0.246 111 V C 2.018 178.225 176.094 0.188 0.000 1.049 111 V CA 2.229 64.586 62.300 0.095 0.000 1.024 111 V CB -0.243 31.588 31.823 0.014 0.000 0.648 111 V HN 0.382 nan 8.190 nan 0.000 0.447 112 T N 0.463 115.105 114.554 0.147 0.000 2.759 112 T HA -0.210 4.136 4.350 -0.005 0.000 0.269 112 T C 1.866 176.675 174.700 0.181 0.000 1.042 112 T CA 1.835 64.028 62.100 0.154 0.000 1.140 112 T CB -0.360 68.586 68.868 0.131 0.000 0.864 112 T HN 0.282 nan 8.240 nan 0.000 0.455 113 L N 0.479 121.810 121.223 0.181 0.000 2.046 113 L HA 0.005 4.342 4.340 -0.005 0.000 0.208 113 L C 2.091 179.142 176.870 0.302 0.000 1.077 113 L CA 1.669 56.616 54.840 0.178 0.000 0.747 113 L CB -0.830 41.291 42.059 0.103 0.000 0.896 113 L HN 0.499 nan 8.230 nan 0.000 0.432 114 W N 0.113 121.480 121.300 0.111 0.000 2.388 114 W HA -0.197 4.460 4.660 -0.005 0.000 0.294 114 W C 1.984 178.572 176.519 0.114 0.000 1.212 114 W CA 1.281 58.698 57.345 0.120 0.000 1.271 114 W CB -0.148 29.375 29.460 0.105 0.000 1.126 114 W HN 0.318 nan 8.180 nan 0.000 0.535 115 N N 0.635 119.449 118.700 0.189 0.000 2.188 115 N HA -0.149 4.588 4.740 -0.005 0.000 0.184 115 N C 1.726 177.243 175.510 0.012 0.000 1.018 115 N CA 1.657 54.747 53.050 0.067 0.000 0.858 115 N CB -0.903 37.667 38.487 0.139 0.000 0.989 115 N HN 0.016 nan 8.380 nan 0.000 0.426 116 V N 0.708 120.672 119.914 0.084 0.000 2.515 116 V HA -0.113 4.004 4.120 -0.005 0.000 0.250 116 V C 2.322 178.406 176.094 -0.018 0.000 1.058 116 V CA 1.899 64.244 62.300 0.075 0.000 1.064 116 V CB -1.108 30.819 31.823 0.173 0.000 0.675 116 V HN 0.347 nan 8.190 nan 0.000 0.461 117 G N -0.415 108.362 108.800 -0.039 0.000 2.432 117 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.219 117 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.219 117 G C 1.640 176.390 174.900 -0.251 0.000 1.135 117 G CA 1.135 46.101 45.100 -0.223 0.000 0.767 117 G HN 0.396 nan 8.290 nan 0.000 0.550 118 V N 1.078 120.818 119.914 -0.290 0.000 2.358 118 V HA -0.116 4.001 4.120 -0.005 0.000 0.246 118 V C 2.766 178.829 176.094 -0.052 0.000 1.047 118 V CA 1.336 63.516 62.300 -0.200 0.000 1.035 118 V CB -0.317 31.370 31.823 -0.226 0.000 0.658 118 V HN 0.395 nan 8.190 nan 0.000 0.452 119 I N -0.347 120.182 120.570 -0.068 0.000 2.226 119 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 119 I C 2.293 178.370 176.117 -0.066 0.000 1.100 119 I CA 1.805 63.073 61.300 -0.053 0.000 1.374 119 I CB -0.325 37.653 38.000 -0.037 0.000 1.057 119 I HN 0.239 nan 8.210 nan 0.000 0.413 120 I N 0.054 120.573 120.570 -0.085 0.000 2.208 120 I HA -0.337 3.830 4.170 -0.005 0.000 0.245 120 I C 2.524 178.586 176.117 -0.093 0.000 1.097 120 I CA 1.466 62.700 61.300 -0.111 0.000 1.363 120 I CB -0.397 37.498 38.000 -0.175 0.000 1.051 120 I HN 0.171 nan 8.210 nan 0.000 0.413 121 F N 1.741 121.561 119.950 -0.217 0.000 2.095 121 F HA -0.264 4.260 4.527 -0.005 0.000 0.298 121 F C 2.558 178.274 175.800 -0.140 0.000 1.104 121 F CA 2.101 59.986 58.000 -0.193 0.000 1.232 121 F CB -0.878 38.034 39.000 -0.147 0.000 0.987 121 F HN -0.046 nan 8.300 nan 0.000 0.475 122 T N 1.508 115.929 114.554 -0.221 0.000 2.708 122 T HA -0.169 4.178 4.350 -0.005 0.000 0.266 122 T C 2.227 176.784 174.700 -0.240 0.000 1.037 122 T CA 1.747 63.664 62.100 -0.305 0.000 1.146 122 T CB -0.542 68.215 68.868 -0.184 0.000 0.865 122 T HN 0.243 nan 8.240 nan 0.000 0.435 123 L N 0.737 121.861 121.223 -0.166 0.000 2.131 123 L HA -0.116 4.221 4.340 -0.005 0.000 0.210 123 L C 2.826 179.611 176.870 -0.142 0.000 1.092 123 L CA 1.147 55.913 54.840 -0.123 0.000 0.759 123 L CB -0.963 41.040 42.059 -0.093 0.000 0.903 123 L HN 0.319 nan 8.230 nan 0.000 0.435 124 T N -0.060 114.358 114.554 -0.227 0.000 2.812 124 T HA -0.100 4.247 4.350 -0.005 0.000 0.264 124 T C 1.935 176.560 174.700 -0.125 0.000 1.042 124 T CA 1.077 62.995 62.100 -0.303 0.000 1.140 124 T CB -0.118 68.380 68.868 -0.617 0.000 0.870 124 T HN 0.169 nan 8.240 nan 0.000 0.445 125 I N 1.422 121.901 120.570 -0.152 0.000 2.163 125 I HA -0.212 3.955 4.170 -0.005 0.000 0.243 125 I C 2.911 179.041 176.117 0.023 0.000 1.085 125 I CA 1.206 62.468 61.300 -0.064 0.000 1.347 125 I CB -0.428 37.367 38.000 -0.340 0.000 1.044 125 I HN 0.201 nan 8.210 nan 0.000 0.408 126 A N -0.002 122.803 122.820 -0.025 0.000 1.940 126 A HA -0.219 4.098 4.320 -0.005 0.000 0.219 126 A C 2.359 180.037 177.584 0.156 0.000 1.176 126 A CA 2.500 54.578 52.037 0.069 0.000 0.631 126 A CB -1.067 17.939 19.000 0.009 0.000 0.814 126 A HN 0.401 nan 8.150 nan 0.000 0.446 127 T N 0.165 114.781 114.554 0.103 0.000 2.701 127 T HA 0.006 4.353 4.350 -0.005 0.000 0.263 127 T C 2.286 177.134 174.700 0.247 0.000 1.040 127 T CA 1.658 63.860 62.100 0.170 0.000 1.147 127 T CB -0.513 68.399 68.868 0.073 0.000 0.865 127 T HN 0.602 nan 8.240 nan 0.000 0.426 128 A N 1.235 124.181 122.820 0.210 0.000 1.908 128 A HA -0.066 4.251 4.320 -0.005 0.000 0.218 128 A C 2.039 179.748 177.584 0.207 0.000 1.181 128 A CA 1.658 53.838 52.037 0.238 0.000 0.627 128 A CB -1.006 18.183 19.000 0.315 0.000 0.818 128 A HN 0.533 nan 8.150 nan 0.000 0.445 129 F N 0.660 120.664 119.950 0.089 0.000 2.102 129 F HA -0.147 4.377 4.527 -0.005 0.000 0.298 129 F C 1.817 177.645 175.800 0.047 0.000 1.105 129 F CA 1.808 59.852 58.000 0.073 0.000 1.239 129 F CB -0.412 38.596 39.000 0.013 0.000 0.991 129 F HN 0.135 nan 8.300 nan 0.000 0.474 130 L N 0.306 121.319 121.223 -0.350 0.000 2.079 130 L HA -0.147 4.190 4.340 -0.005 0.000 0.210 130 L C 2.812 179.409 176.870 -0.454 0.000 1.081 130 L CA 1.332 55.873 54.840 -0.499 0.000 0.752 130 L CB -1.549 40.409 42.059 -0.169 0.000 0.896 130 L HN 0.413 nan 8.230 nan 0.000 0.433 131 G N -1.351 107.070 108.800 -0.631 0.000 2.408 131 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.217 131 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.217 131 G C 1.454 176.187 174.900 -0.278 0.000 1.150 131 G CA 0.380 44.931 45.100 -0.914 0.000 0.776 131 G HN 0.260 nan 8.290 nan 0.000 0.542 132 Y N 1.040 121.191 120.300 -0.249 0.000 2.207 132 Y HA -0.175 4.372 4.550 -0.004 0.000 0.287 132 Y C 2.810 178.641 175.900 -0.115 0.000 1.156 132 Y CA 0.789 58.817 58.100 -0.121 0.000 1.182 132 Y CB -0.461 37.960 38.460 -0.065 0.000 0.979 132 Y HN 0.263 nan 8.280 nan 0.000 0.521 133 C N -1.615 117.557 119.300 -0.214 0.000 2.448 133 C HA -0.126 4.331 4.460 -0.005 0.000 0.280 133 C C 2.856 177.867 174.990 0.036 0.000 1.398 133 C CA 0.765 59.727 59.018 -0.093 0.000 1.774 133 C CB -1.821 25.931 27.740 0.021 0.000 1.888 133 C HN 0.683 nan 8.230 nan 0.000 0.519 134 C N 0.226 119.522 119.300 -0.006 0.000 2.448 134 C HA -0.025 4.432 4.460 -0.005 0.000 0.280 134 C C 2.610 177.687 174.990 0.145 0.000 1.398 134 C CA 0.731 59.808 59.018 0.098 0.000 1.774 134 C CB -1.323 26.390 27.740 -0.045 0.000 1.888 134 C HN 0.559 nan 8.230 nan 0.000 0.519 135 V N -1.478 118.441 119.914 0.009 0.000 2.667 135 V HA -0.125 3.992 4.120 -0.005 0.000 0.252 135 V C 1.253 177.457 176.094 0.183 0.000 1.065 135 V CA 1.172 63.478 62.300 0.010 0.000 1.083 135 V CB -0.973 30.750 31.823 -0.166 0.000 0.692 135 V HN 0.588 nan 8.190 nan 0.000 0.468 136 Y N 0.920 121.235 120.300 0.025 0.000 3.168 136 Y HA -0.197 4.350 4.550 -0.006 0.000 0.207 136 Y C 0.887 176.881 175.900 0.157 0.000 1.280 136 Y CA 0.225 58.368 58.100 0.073 0.000 1.235 136 Y CB -1.137 37.376 38.460 0.089 0.000 1.370 136 Y HN 0.275 nan 8.280 nan 0.000 0.537 137 G N 0.362 109.106 108.800 -0.094 0.000 2.531 137 G HA2 0.253 4.210 3.960 -0.005 0.000 0.281 137 G HA3 0.253 4.210 3.960 -0.005 0.000 0.281 137 G C 0.502 175.253 174.900 -0.248 0.000 1.382 137 G CA 0.067 45.138 45.100 -0.049 0.000 1.045 137 G HN 0.308 nan 8.290 nan 0.000 0.533 138 Q N -1.037 118.699 119.800 -0.107 0.000 2.050 138 Q HA -0.071 4.266 4.340 -0.005 0.000 0.202 138 Q C 2.772 178.824 176.000 0.087 0.000 0.980 138 Q CA 1.089 56.882 55.803 -0.017 0.000 0.840 138 Q CB -0.263 28.531 28.738 0.094 0.000 0.898 138 Q HN 0.428 nan 8.270 nan 0.000 0.424 139 M N 0.220 119.877 119.600 0.095 0.000 2.159 139 M HA -0.114 4.363 4.480 -0.005 0.000 0.263 139 M C 2.203 178.586 176.300 0.138 0.000 1.063 139 M CA 1.150 56.553 55.300 0.172 0.000 1.110 139 M CB -1.005 31.736 32.600 0.235 0.000 1.374 139 M HN 0.044 nan 8.290 nan 0.000 0.411 140 S N -0.575 115.068 115.700 -0.095 0.000 2.351 140 S HA -0.226 4.241 4.470 -0.005 0.000 0.220 140 S C 1.844 176.397 174.600 -0.078 0.000 1.035 140 S CA 1.841 59.947 58.200 -0.156 0.000 1.031 140 S CB -0.691 62.353 63.200 -0.258 0.000 0.928 140 S HN 0.573 nan 8.310 nan 0.000 0.433 141 H N -0.271 118.576 119.070 -0.371 0.000 2.319 141 H HA -0.144 4.409 4.556 -0.004 0.000 0.299 141 H C 1.821 176.850 175.328 -0.498 0.000 1.092 141 H CA 2.113 57.850 56.048 -0.518 0.000 1.302 141 H CB -0.256 28.954 29.762 -0.920 0.000 1.373 141 H HN 0.493 nan 8.280 nan 0.000 0.497 142 W N -0.119 121.269 121.300 0.147 0.000 2.436 142 W HA 0.056 4.713 4.660 -0.005 0.000 0.284 142 W C 2.817 179.433 176.519 0.162 0.000 1.225 142 W CA 0.723 58.154 57.345 0.144 0.000 1.271 142 W CB -0.438 29.102 29.460 0.133 0.000 1.114 142 W HN 0.295 nan 8.180 nan 0.000 0.559 143 G N 0.479 109.473 108.800 0.324 0.000 2.421 143 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.216 143 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.216 143 G C 1.678 176.896 174.900 0.529 0.000 1.171 143 G CA 1.366 46.711 45.100 0.409 0.000 0.775 143 G HN 0.279 nan 8.290 nan 0.000 0.543 144 A N 0.104 123.175 122.820 0.418 0.000 1.978 144 A HA -0.020 4.297 4.320 -0.005 0.000 0.220 144 A C 2.511 180.368 177.584 0.456 0.000 1.170 144 A CA 2.472 54.833 52.037 0.541 0.000 0.636 144 A CB -0.821 18.344 19.000 0.275 0.000 0.810 144 A HN 0.316 nan 8.150 nan 0.000 0.448 145 T N -0.639 114.053 114.554 0.231 0.000 2.732 145 T HA -0.079 4.268 4.350 -0.005 0.000 0.261 145 T C 1.932 176.897 174.700 0.442 0.000 1.040 145 T CA 1.503 63.793 62.100 0.316 0.000 1.145 145 T CB -0.403 68.583 68.868 0.197 0.000 0.866 145 T HN 0.147 nan 8.240 nan 0.000 0.427 146 V N 1.266 121.407 119.914 0.379 0.000 2.237 146 V HA -0.142 3.975 4.120 -0.005 0.000 0.245 146 V C 2.416 178.648 176.094 0.231 0.000 1.046 146 V CA 1.549 64.025 62.300 0.294 0.000 1.007 146 V CB -0.587 31.388 31.823 0.252 0.000 0.638 146 V HN 0.348 nan 8.190 nan 0.000 0.445 147 I N 0.965 121.656 120.570 0.202 0.000 2.264 147 I HA -0.248 3.919 4.170 -0.005 0.000 0.248 147 I C 2.687 178.959 176.117 0.258 0.000 1.111 147 I CA 2.331 63.664 61.300 0.056 0.000 1.382 147 I CB -0.767 36.973 38.000 -0.433 0.000 1.060 147 I HN 0.561 nan 8.210 nan 0.000 0.418 148 T N -2.489 112.320 114.554 0.425 0.000 2.904 148 T HA -0.089 4.258 4.350 -0.005 0.000 0.267 148 T C 1.844 176.763 174.700 0.365 0.000 1.059 148 T CA 1.028 63.411 62.100 0.471 0.000 1.137 148 T CB -0.428 68.748 68.868 0.513 0.000 0.879 148 T HN 0.205 nan 8.240 nan 0.000 0.467 149 N N 0.963 119.841 118.700 0.296 0.000 2.396 149 N HA 0.066 4.803 4.740 -0.005 0.000 0.180 149 N C 1.608 177.196 175.510 0.131 0.000 1.028 149 N CA 0.294 53.455 53.050 0.185 0.000 0.893 149 N CB -0.484 38.142 38.487 0.231 0.000 0.967 149 N HN 0.224 nan 8.380 nan 0.000 0.440 150 L N 0.177 121.455 121.223 0.092 0.000 2.137 150 L HA -0.127 4.210 4.340 -0.005 0.000 0.213 150 L C 1.412 178.165 176.870 -0.195 0.000 1.085 150 L CA 1.417 56.185 54.840 -0.120 0.000 0.760 150 L CB -0.741 41.165 42.059 -0.255 0.000 0.893 150 L HN 0.099 nan 8.230 nan 0.000 0.434 151 F N -1.340 118.639 119.950 0.048 0.000 2.502 151 F HA -0.094 4.430 4.527 -0.005 0.000 0.298 151 F C 2.567 178.374 175.800 0.011 0.000 1.111 151 F CA 0.805 58.834 58.000 0.049 0.000 1.445 151 F CB -0.818 38.214 39.000 0.054 0.000 1.081 151 F HN 0.205 nan 8.300 nan 0.000 0.558 152 S N 0.131 115.905 115.700 0.125 0.000 2.507 152 S HA -0.070 4.397 4.470 -0.005 0.000 0.235 152 S C 2.117 176.731 174.600 0.024 0.000 0.988 152 S CA 0.587 58.822 58.200 0.060 0.000 0.944 152 S CB -0.584 62.636 63.200 0.034 0.000 0.762 152 S HN 0.250 nan 8.310 nan 0.000 0.526 153 A N 1.498 124.318 122.820 0.000 0.000 2.067 153 A HA 0.261 4.578 4.320 -0.005 0.000 0.219 153 A C 1.033 178.597 177.584 -0.033 0.000 1.158 153 A CA 0.326 52.342 52.037 -0.035 0.000 0.661 153 A CB -0.703 18.253 19.000 -0.074 0.000 0.801 153 A HN 0.636 nan 8.150 nan 0.000 0.452 154 I N 2.435 123.008 120.570 0.006 0.000 2.598 154 I HA 0.080 4.247 4.170 -0.005 0.000 0.284 154 I C -1.868 174.223 176.117 -0.044 0.000 1.140 154 I CA -1.667 59.636 61.300 0.006 0.000 1.420 154 I CB 0.723 38.767 38.000 0.073 0.000 1.387 154 I HN 0.172 nan 8.210 nan 0.000 0.553 155 P HA 0.070 nan 4.420 nan 0.000 0.268 155 P C 0.264 177.410 177.300 -0.256 0.000 1.205 155 P CA 0.296 63.181 63.100 -0.358 0.000 0.771 155 P CB 0.747 32.082 31.700 -0.609 0.000 0.858 156 F N -0.947 119.010 119.950 0.013 0.000 2.537 156 F HA -0.364 4.160 4.527 -0.005 0.000 0.730 156 F C 1.953 177.758 175.800 0.008 0.000 0.486 156 F CA 1.579 59.584 58.000 0.009 0.000 0.752 156 F CB -1.901 37.102 39.000 0.004 0.000 1.614 156 F HN 0.228 nan 8.300 nan 0.000 0.273 157 V N -0.826 119.223 119.914 0.225 0.000 3.235 157 V HA 0.297 4.414 4.120 -0.005 0.000 0.259 157 V C 2.094 178.232 176.094 0.073 0.000 1.133 157 V CA 1.568 63.935 62.300 0.112 0.000 1.128 157 V CB -0.850 31.015 31.823 0.071 0.000 0.757 157 V HN 0.765 nan 8.190 nan 0.000 0.469 158 G N 1.816 110.661 108.800 0.075 0.000 2.663 158 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.222 158 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.222 158 G C 1.385 176.318 174.900 0.055 0.000 1.146 158 G CA 1.663 46.806 45.100 0.073 0.000 0.764 158 G HN 0.608 nan 8.290 nan 0.000 0.608 159 N N 0.666 119.389 118.700 0.038 0.000 2.396 159 N HA -0.060 4.677 4.740 -0.005 0.000 0.180 159 N C 1.416 176.929 175.510 0.007 0.000 1.028 159 N CA 1.094 54.151 53.050 0.011 0.000 0.893 159 N CB -0.115 38.391 38.487 0.032 0.000 0.967 159 N HN 0.261 nan 8.380 nan 0.000 0.440 160 D N 1.483 121.903 120.400 0.033 0.000 2.103 160 D HA 0.006 4.643 4.640 -0.005 0.000 0.199 160 D C 2.166 178.499 176.300 0.055 0.000 0.978 160 D CA 0.323 54.349 54.000 0.043 0.000 0.829 160 D CB -0.114 40.702 40.800 0.028 0.000 0.981 160 D HN 0.106 nan 8.370 nan 0.000 0.464 161 I N 0.895 121.483 120.570 0.030 0.000 2.248 161 I HA -0.215 3.952 4.170 -0.005 0.000 0.248 161 I C 2.383 178.564 176.117 0.106 0.000 1.107 161 I CA 0.795 62.131 61.300 0.061 0.000 1.373 161 I CB -1.104 36.916 38.000 0.033 0.000 1.055 161 I HN -0.056 nan 8.210 nan 0.000 0.418 162 V N 1.492 121.376 119.914 -0.049 0.000 2.270 162 V HA -0.237 3.880 4.120 -0.005 0.000 0.245 162 V C 2.759 178.586 176.094 -0.444 0.000 1.043 162 V CA 2.160 64.264 62.300 -0.328 0.000 1.014 162 V CB -0.905 30.650 31.823 -0.446 0.000 0.645 162 V HN 0.580 nan 8.190 nan 0.000 0.447 163 S N -1.010 114.580 115.700 -0.184 0.000 2.419 163 S HA -0.267 4.200 4.470 -0.005 0.000 0.233 163 S C 1.654 176.348 174.600 0.156 0.000 1.016 163 S CA 1.432 59.660 58.200 0.046 0.000 0.974 163 S CB -0.753 62.543 63.200 0.159 0.000 0.786 163 S HN 0.728 nan 8.310 nan 0.000 0.492 164 W N 2.104 123.376 121.300 -0.047 0.000 2.380 164 W HA 0.136 4.793 4.660 -0.004 0.000 0.317 164 W C 1.863 178.381 176.519 -0.002 0.000 1.196 164 W CA 1.003 58.336 57.345 -0.020 0.000 1.307 164 W CB -0.701 28.733 29.460 -0.044 0.000 1.157 164 W HN 0.249 nan 8.180 nan 0.000 0.483 165 L N -0.316 120.878 121.223 -0.048 0.000 2.081 165 L HA -0.276 4.061 4.340 -0.005 0.000 0.212 165 L C 2.362 179.217 176.870 -0.025 0.000 1.080 165 L CA 1.485 56.203 54.840 -0.203 0.000 0.754 165 L CB -0.868 41.150 42.059 -0.069 0.000 0.893 165 L HN 0.153 nan 8.230 nan 0.000 0.433 166 W N -0.354 120.897 121.300 -0.082 0.000 2.476 166 W HA 0.135 4.793 4.660 -0.003 0.000 0.281 166 W C 1.798 178.218 176.519 -0.165 0.000 1.230 166 W CA 1.024 58.300 57.345 -0.115 0.000 1.287 166 W CB -1.046 28.399 29.460 -0.025 0.000 1.108 166 W HN 0.327 nan 8.180 nan 0.000 0.567 167 G N 0.423 109.271 108.800 0.080 0.000 2.160 167 G HA2 0.085 4.042 3.960 -0.005 0.000 0.244 167 G HA3 0.085 4.042 3.960 -0.005 0.000 0.244 167 G C 0.433 175.328 174.900 -0.009 0.000 1.022 167 G CA 0.473 45.555 45.100 -0.029 0.000 0.741 167 G HN 0.751 nan 8.290 nan 0.000 0.508 168 G N -2.346 106.508 108.800 0.089 0.000 2.356 168 G HA2 0.512 4.469 3.960 -0.005 0.000 0.281 168 G HA3 0.512 4.469 3.960 -0.005 0.000 0.281 168 G C 0.226 175.258 174.900 0.221 0.000 1.246 168 G CA 0.267 45.361 45.100 -0.011 0.000 0.889 168 G HN 0.341 nan 8.290 nan 0.000 0.486 169 F N 1.676 121.713 119.950 0.145 0.000 2.325 169 F HA 0.296 4.819 4.527 -0.006 0.000 0.299 169 F C 1.851 177.729 175.800 0.130 0.000 1.090 169 F CA 0.865 58.967 58.000 0.170 0.000 1.392 169 F CB -0.232 38.816 39.000 0.081 0.000 1.053 169 F HN 0.705 nan 8.300 nan 0.000 0.521 170 S N -2.543 113.157 115.700 0.000 0.000 2.703 170 S HA 0.445 4.912 4.470 -0.005 0.000 0.273 170 S C -1.000 173.010 174.600 -0.983 0.000 1.178 170 S CA -1.151 56.577 58.200 -0.787 0.000 0.838 170 S CB 1.273 64.240 63.200 -0.389 0.000 1.178 170 S HN -0.286 nan 8.310 nan 0.000 0.494 171 V N 2.938 122.110 119.914 -1.238 0.000 2.434 171 V HA 0.460 4.577 4.120 -0.005 0.000 0.281 171 V C 0.641 176.495 176.094 -0.401 0.000 1.005 171 V CA 1.099 62.886 62.300 -0.855 0.000 1.089 171 V CB -0.772 30.530 31.823 -0.868 0.000 0.978 171 V HN 1.070 nan 8.190 nan 0.000 0.474 172 S N 3.601 119.100 115.700 -0.335 0.000 3.144 172 S HA 0.292 4.759 4.470 -0.005 0.000 0.325 172 S C 1.049 175.494 174.600 -0.258 0.000 1.161 172 S CA -0.276 57.784 58.200 -0.233 0.000 0.920 172 S CB 0.988 64.083 63.200 -0.174 0.000 1.340 172 S HN 0.477 nan 8.310 nan 0.000 0.681 173 N N 1.564 120.134 118.700 -0.218 0.000 2.272 173 N HA -0.011 4.726 4.740 -0.005 0.000 0.185 173 N C -1.167 174.238 175.510 -0.176 0.000 1.014 173 N CA 1.245 54.172 53.050 -0.206 0.000 0.870 173 N CB -0.857 37.531 38.487 -0.165 0.000 0.975 173 N HN 0.341 nan 8.380 nan 0.000 0.433 174 P HA 0.077 nan 4.420 nan 0.000 0.230 174 P C 1.053 178.237 177.300 -0.193 0.000 1.168 174 P CA 0.898 63.910 63.100 -0.146 0.000 0.793 174 P CB 0.146 31.771 31.700 -0.126 0.000 0.851 175 T N 0.323 114.710 114.554 -0.278 0.000 2.639 175 T HA -0.083 4.264 4.350 -0.005 0.000 0.261 175 T C 1.714 176.046 174.700 -0.614 0.000 1.053 175 T CA 1.017 62.820 62.100 -0.496 0.000 1.158 175 T CB -0.821 67.721 68.868 -0.543 0.000 0.863 175 T HN -0.071 nan 8.240 nan 0.000 0.413 176 I N 1.966 122.289 120.570 -0.410 0.000 2.335 176 I HA -0.163 4.004 4.170 -0.005 0.000 0.251 176 I C 2.502 178.638 176.117 0.032 0.000 1.129 176 I CA 1.411 62.604 61.300 -0.178 0.000 1.402 176 I CB -1.368 36.533 38.000 -0.165 0.000 1.069 176 I HN 0.404 nan 8.210 nan 0.000 0.424 177 Q N 0.455 120.248 119.800 -0.011 0.000 2.123 177 Q HA -0.154 4.183 4.340 -0.005 0.000 0.199 177 Q C 2.320 178.418 176.000 0.164 0.000 0.966 177 Q CA 1.153 57.018 55.803 0.103 0.000 0.845 177 Q CB -0.161 28.591 28.738 0.024 0.000 0.907 177 Q HN 0.635 nan 8.270 nan 0.000 0.439 178 R N -0.505 120.042 120.500 0.078 0.000 2.153 178 R HA -0.038 4.299 4.340 -0.005 0.000 0.218 178 R C 1.651 178.144 176.300 0.322 0.000 1.072 178 R CA 0.865 57.042 56.100 0.130 0.000 0.990 178 R CB -0.287 30.039 30.300 0.043 0.000 0.889 178 R HN 0.054 nan 8.270 nan 0.000 0.452 179 F N 1.042 121.041 119.950 0.081 0.000 2.186 179 F HA -0.016 4.508 4.527 -0.004 0.000 0.299 179 F C 2.086 177.981 175.800 0.158 0.000 1.090 179 F CA 0.070 58.124 58.000 0.091 0.000 1.307 179 F CB -0.941 38.089 39.000 0.050 0.000 1.019 179 F HN -0.034 nan 8.300 nan 0.000 0.489 180 F N 0.628 120.753 119.950 0.292 0.000 2.113 180 F HA -0.080 4.445 4.527 -0.004 0.000 0.297 180 F C 2.341 178.300 175.800 0.265 0.000 1.103 180 F CA 1.505 59.662 58.000 0.262 0.000 1.248 180 F CB -0.342 38.837 39.000 0.299 0.000 0.999 180 F HN -0.095 nan 8.300 nan 0.000 0.475 181 A N 0.533 123.329 122.820 -0.041 0.000 1.908 181 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 181 A C 1.999 179.528 177.584 -0.092 0.000 1.181 181 A CA 1.791 53.732 52.037 -0.159 0.000 0.627 181 A CB -1.102 17.890 19.000 -0.013 0.000 0.818 181 A HN 0.433 nan 8.150 nan 0.000 0.445 182 L N -1.037 120.203 121.223 0.028 0.000 2.093 182 L HA -0.089 4.248 4.340 -0.005 0.000 0.208 182 L C 2.278 179.190 176.870 0.069 0.000 1.085 182 L CA 2.194 57.063 54.840 0.049 0.000 0.755 182 L CB -1.358 40.744 42.059 0.071 0.000 0.904 182 L HN 0.679 nan 8.230 nan 0.000 0.435 183 H N -2.142 116.913 119.070 -0.027 0.000 2.457 183 H HA -0.220 4.333 4.556 -0.005 0.000 0.294 183 H C 2.102 177.430 175.328 -0.001 0.000 1.064 183 H CA 1.682 57.721 56.048 -0.014 0.000 1.330 183 H CB -0.116 29.654 29.762 0.015 0.000 1.395 183 H HN 0.432 nan 8.280 nan 0.000 0.541 184 Y N -0.649 119.481 120.300 -0.282 0.000 2.286 184 Y HA -0.093 4.453 4.550 -0.006 0.000 0.293 184 Y C 2.443 178.321 175.900 -0.037 0.000 1.124 184 Y CA 0.616 58.563 58.100 -0.255 0.000 1.178 184 Y CB 0.135 38.374 38.460 -0.368 0.000 1.010 184 Y HN 0.242 nan 8.280 nan 0.000 0.536 185 L N -0.560 120.776 121.223 0.188 0.000 2.005 185 L HA -0.187 4.150 4.340 -0.005 0.000 0.207 185 L C 2.160 179.141 176.870 0.185 0.000 1.072 185 L CA 1.442 56.393 54.840 0.184 0.000 0.744 185 L CB -0.676 41.416 42.059 0.055 0.000 0.895 185 L HN 0.145 nan 8.230 nan 0.000 0.433 186 V N 0.783 120.743 119.914 0.077 0.000 2.324 186 V HA -0.217 3.900 4.120 -0.005 0.000 0.250 186 V C -0.231 175.860 176.094 -0.005 0.000 1.060 186 V CA 2.049 64.371 62.300 0.037 0.000 1.042 186 V CB -2.057 29.778 31.823 0.020 0.000 0.650 186 V HN 0.377 nan 8.190 nan 0.000 0.450 187 P HA -0.134 nan 4.420 nan 0.000 0.218 187 P C 1.512 178.653 177.300 -0.264 0.000 1.148 187 P CA 1.501 64.465 63.100 -0.226 0.000 0.822 187 P CB -0.156 31.306 31.700 -0.397 0.000 0.784 188 F N -1.714 118.224 119.950 -0.020 0.000 2.407 188 F HA -0.012 4.512 4.527 -0.005 0.000 0.299 188 F C 2.132 177.920 175.800 -0.020 0.000 1.097 188 F CA 0.757 58.748 58.000 -0.015 0.000 1.422 188 F CB -0.721 38.275 39.000 -0.006 0.000 1.067 188 F HN -0.129 nan 8.300 nan 0.000 0.539 189 I N -0.446 120.198 120.570 0.123 0.000 2.406 189 I HA -0.211 3.956 4.170 -0.005 0.000 0.249 189 I C 2.169 178.297 176.117 0.017 0.000 1.122 189 I CA 1.001 62.339 61.300 0.062 0.000 1.431 189 I CB -0.305 37.720 38.000 0.042 0.000 1.087 189 I HN 0.086 nan 8.210 nan 0.000 0.424 190 I N 1.059 121.620 120.570 -0.015 0.000 2.226 190 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 190 I C 2.843 178.941 176.117 -0.031 0.000 1.100 190 I CA 1.269 62.544 61.300 -0.041 0.000 1.374 190 I CB -0.426 37.536 38.000 -0.064 0.000 1.057 190 I HN 0.167 nan 8.210 nan 0.000 0.413 191 A N 0.857 123.658 122.820 -0.031 0.000 1.883 191 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 191 A C 2.548 180.134 177.584 0.003 0.000 1.186 191 A CA 2.002 54.025 52.037 -0.023 0.000 0.624 191 A CB -0.840 18.149 19.000 -0.018 0.000 0.822 191 A HN 0.435 nan 8.150 nan 0.000 0.444 192 A N -1.134 121.701 122.820 0.025 0.000 1.930 192 A HA -0.083 4.234 4.320 -0.005 0.000 0.217 192 A C 2.169 179.765 177.584 0.020 0.000 1.175 192 A CA 1.867 53.919 52.037 0.024 0.000 0.627 192 A CB -0.451 18.569 19.000 0.034 0.000 0.815 192 A HN 0.426 nan 8.150 nan 0.000 0.443 193 M N -0.463 119.145 119.600 0.013 0.000 2.175 193 M HA -0.076 4.401 4.480 -0.005 0.000 0.264 193 M C 2.148 178.464 176.300 0.027 0.000 1.063 193 M CA 1.109 56.417 55.300 0.013 0.000 1.119 193 M CB -1.128 31.464 32.600 -0.014 0.000 1.377 193 M HN 0.241 nan 8.290 nan 0.000 0.415 194 V N 0.405 120.325 119.914 0.009 0.000 2.490 194 V HA -0.238 3.879 4.120 -0.005 0.000 0.250 194 V C 2.337 178.478 176.094 0.079 0.000 1.061 194 V CA 1.288 63.609 62.300 0.035 0.000 1.064 194 V CB -0.498 31.325 31.823 -0.001 0.000 0.670 194 V HN 0.369 nan 8.190 nan 0.000 0.461 195 I N -0.900 119.691 120.570 0.034 0.000 2.252 195 I HA -0.266 3.901 4.170 -0.005 0.000 0.245 195 I C 2.425 178.572 176.117 0.049 0.000 1.102 195 I CA 1.642 62.946 61.300 0.006 0.000 1.385 195 I CB -0.219 37.764 38.000 -0.029 0.000 1.064 195 I HN 0.272 nan 8.210 nan 0.000 0.414 196 M N -0.592 119.052 119.600 0.073 0.000 2.213 196 M HA -0.235 4.242 4.480 -0.005 0.000 0.263 196 M C 2.358 178.752 176.300 0.156 0.000 1.062 196 M CA 1.599 56.957 55.300 0.096 0.000 1.105 196 M CB -0.616 32.033 32.600 0.082 0.000 1.385 196 M HN 0.256 nan 8.290 nan 0.000 0.417 197 H N 0.815 119.921 119.070 0.060 0.000 2.293 197 H HA -0.076 4.477 4.556 -0.005 0.000 0.300 197 H C 1.749 177.148 175.328 0.119 0.000 1.082 197 H CA 1.859 57.958 56.048 0.085 0.000 1.308 197 H CB -0.162 29.643 29.762 0.072 0.000 1.375 197 H HN 0.252 nan 8.280 nan 0.000 0.495 198 L N -0.640 120.686 121.223 0.173 0.000 2.131 198 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 198 L C 2.606 179.628 176.870 0.253 0.000 1.092 198 L CA 1.253 56.193 54.840 0.166 0.000 0.759 198 L CB -0.358 41.783 42.059 0.136 0.000 0.903 198 L HN 0.380 nan 8.230 nan 0.000 0.435 199 M N -0.697 119.020 119.600 0.195 0.000 2.132 199 M HA -0.173 4.303 4.480 -0.005 0.000 0.263 199 M C 2.478 178.882 176.300 0.174 0.000 1.065 199 M CA 1.876 57.308 55.300 0.219 0.000 1.122 199 M CB -0.383 32.298 32.600 0.136 0.000 1.365 199 M HN 0.311 nan 8.290 nan 0.000 0.411 200 A N -0.033 122.860 122.820 0.122 0.000 1.969 200 A HA -0.124 4.193 4.320 -0.005 0.000 0.218 200 A C 2.036 179.670 177.584 0.084 0.000 1.169 200 A CA 1.141 53.237 52.037 0.098 0.000 0.635 200 A CB -0.663 18.395 19.000 0.096 0.000 0.810 200 A HN 0.466 nan 8.150 nan 0.000 0.445 201 L N -1.302 119.956 121.223 0.059 0.000 2.109 201 L HA -0.063 4.274 4.340 -0.005 0.000 0.207 201 L C 2.188 179.102 176.870 0.074 0.000 1.086 201 L CA 2.514 57.383 54.840 0.048 0.000 0.760 201 L CB -0.709 41.358 42.059 0.013 0.000 0.910 201 L HN 0.540 nan 8.230 nan 0.000 0.437 202 H N 0.001 119.055 119.070 -0.027 0.000 2.423 202 H HA -0.098 4.455 4.556 -0.005 0.000 0.297 202 H C 2.107 177.342 175.328 -0.155 0.000 1.075 202 H CA 2.045 58.006 56.048 -0.145 0.000 1.342 202 H CB -0.211 29.391 29.762 -0.267 0.000 1.395 202 H HN 0.590 nan 8.280 nan 0.000 0.530 203 I N -2.543 117.960 120.570 -0.111 0.000 2.394 203 I HA -0.137 4.030 4.170 -0.005 0.000 0.251 203 I C 1.067 176.887 176.117 -0.496 0.000 1.136 203 I CA 1.765 62.875 61.300 -0.316 0.000 1.425 203 I CB -0.278 37.519 38.000 -0.338 0.000 1.079 203 I HN 0.202 nan 8.210 nan 0.000 0.425 204 H N 0.686 119.708 119.070 -0.079 0.000 3.241 204 H HA 0.489 5.042 4.556 -0.005 0.000 0.260 204 H C 1.008 176.280 175.328 -0.093 0.000 1.084 204 H CA 0.343 56.344 56.048 -0.079 0.000 1.203 204 H CB 0.882 30.615 29.762 -0.049 0.000 1.524 204 H HN 0.549 nan 8.280 nan 0.000 0.521 205 G N 0.488 109.278 108.800 -0.018 0.000 2.796 205 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.571 205 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.571 205 G C -0.249 174.658 174.900 0.012 0.000 1.370 205 G CA -0.306 44.767 45.100 -0.045 0.000 0.856 205 G HN 0.266 nan 8.290 nan 0.000 0.538 206 S N -0.735 114.964 115.700 -0.002 0.000 2.603 206 S HA 0.631 5.098 4.470 -0.005 0.000 0.268 206 S C 0.924 175.546 174.600 0.037 0.000 1.317 206 S CA 0.500 58.742 58.200 0.070 0.000 1.012 206 S CB 1.549 64.778 63.200 0.049 0.000 0.926 206 S HN 1.263 nan 8.310 nan 0.000 0.539 207 S N 1.111 116.905 115.700 0.156 0.000 2.666 207 S HA 0.508 4.975 4.470 -0.005 0.000 0.279 207 S C -0.386 174.191 174.600 -0.038 0.000 1.149 207 S CA -0.842 57.410 58.200 0.087 0.000 1.020 207 S CB 0.171 63.462 63.200 0.152 0.000 1.127 207 S HN 0.910 nan 8.310 nan 0.000 0.537 208 N N -0.212 118.423 118.700 -0.107 0.000 2.647 208 N HA 0.350 5.087 4.740 -0.005 0.000 0.266 208 N C -2.715 172.638 175.510 -0.260 0.000 1.373 208 N CA -1.464 51.310 53.050 -0.460 0.000 0.807 208 N CB 1.419 39.679 38.487 -0.377 0.000 1.513 208 N HN 0.283 nan 8.380 nan 0.000 0.505 209 P HA -0.048 nan 4.420 nan 0.000 0.222 209 P C 1.324 178.675 177.300 0.084 0.000 1.147 209 P CA 0.873 63.923 63.100 -0.084 0.000 0.790 209 P CB 0.345 32.027 31.700 -0.029 0.000 0.780 210 L N -1.616 119.619 121.223 0.020 0.000 2.395 210 L HA 0.110 4.447 4.340 -0.005 0.000 0.218 210 L C 1.994 178.942 176.870 0.129 0.000 1.130 210 L CA 1.033 55.932 54.840 0.099 0.000 0.826 210 L CB -1.193 40.944 42.059 0.130 0.000 0.941 210 L HN 0.125 nan 8.230 nan 0.000 0.451 211 G N 1.113 109.957 108.800 0.073 0.000 2.184 211 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.264 211 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.264 211 G C 0.476 175.385 174.900 0.016 0.000 0.975 211 G CA 0.725 45.857 45.100 0.053 0.000 0.642 211 G HN 0.479 nan 8.290 nan 0.000 0.536 212 I N -2.488 118.093 120.570 0.019 0.000 3.660 212 I HA 0.807 4.974 4.170 -0.005 0.000 0.285 212 I C 0.915 177.012 176.117 -0.033 0.000 1.266 212 I CA -0.455 60.840 61.300 -0.010 0.000 0.987 212 I CB 0.680 38.679 38.000 -0.001 0.000 1.417 212 I HN 0.042 nan 8.210 nan 0.000 0.590 213 T N 0.126 114.657 114.554 -0.039 0.000 2.932 213 T HA 0.293 4.640 4.350 -0.005 0.000 0.312 213 T C 0.802 175.470 174.700 -0.054 0.000 1.071 213 T CA 0.431 62.504 62.100 -0.046 0.000 1.128 213 T CB 0.606 69.449 68.868 -0.042 0.000 0.984 213 T HN 0.871 nan 8.240 nan 0.000 0.549 214 G N 2.798 111.560 108.800 -0.063 0.000 3.192 214 G HA2 0.030 3.987 3.960 -0.005 0.000 0.239 214 G HA3 0.030 3.987 3.960 -0.005 0.000 0.239 214 G C 1.289 176.151 174.900 -0.065 0.000 1.084 214 G CA -0.264 44.789 45.100 -0.077 0.000 0.784 214 G HN 0.661 nan 8.290 nan 0.000 0.540 215 N N 0.688 119.356 118.700 -0.053 0.000 2.430 215 N HA -0.055 4.682 4.740 -0.005 0.000 0.186 215 N C 1.571 177.056 175.510 -0.041 0.000 1.032 215 N CA 0.623 53.645 53.050 -0.046 0.000 0.893 215 N CB 0.022 38.486 38.487 -0.039 0.000 0.957 215 N HN 0.241 nan 8.380 nan 0.000 0.442 216 L N -0.626 120.572 121.223 -0.041 0.000 2.529 216 L HA 0.154 4.491 4.340 -0.005 0.000 0.223 216 L C -0.018 176.829 176.870 -0.038 0.000 1.113 216 L CA 0.623 55.441 54.840 -0.036 0.000 0.861 216 L CB 0.104 42.143 42.059 -0.034 0.000 1.012 216 L HN -0.084 nan 8.230 nan 0.000 0.461 217 D N 0.142 120.514 120.400 -0.046 0.000 2.584 217 D HA 0.186 4.823 4.640 -0.005 0.000 0.238 217 D C -0.596 175.670 176.300 -0.056 0.000 1.302 217 D CA -0.373 53.597 54.000 -0.050 0.000 0.884 217 D CB 0.733 41.502 40.800 -0.052 0.000 1.456 217 D HN -0.091 nan 8.370 nan 0.000 0.528 218 R N 2.359 122.831 120.500 -0.047 0.000 2.720 218 R HA 0.758 5.095 4.340 -0.005 0.000 0.272 218 R C 0.127 176.412 176.300 -0.024 0.000 0.991 218 R CA -0.997 55.080 56.100 -0.039 0.000 1.010 218 R CB 1.445 31.723 30.300 -0.036 0.000 1.141 218 R HN 0.407 nan 8.270 nan 0.000 0.494 219 I N -2.153 118.421 120.570 0.008 0.000 2.647 219 I HA 0.505 4.672 4.170 -0.005 0.000 0.295 219 I C -2.749 173.473 176.117 0.175 0.000 1.078 219 I CA -3.295 58.017 61.300 0.020 0.000 1.048 219 I CB 2.403 40.272 38.000 -0.218 0.000 1.239 219 I HN 0.187 nan 8.210 nan 0.000 0.421 220 P HA 0.046 nan 4.420 nan 0.000 0.265 220 P C 0.450 177.967 177.300 0.362 0.000 1.187 220 P CA -0.094 63.156 63.100 0.250 0.000 0.766 220 P CB 0.565 32.399 31.700 0.223 0.000 0.820 221 M N 3.438 123.222 119.600 0.307 0.000 2.086 221 M HA -0.139 4.338 4.480 -0.005 0.000 0.261 221 M C 0.800 177.306 176.300 0.343 0.000 1.067 221 M CA 1.653 57.178 55.300 0.375 0.000 1.116 221 M CB -0.985 31.758 32.600 0.239 0.000 1.348 221 M HN 0.318 nan 8.290 nan 0.000 0.407 222 H N 0.062 119.239 119.070 0.178 0.000 2.929 222 H HA 0.290 4.843 4.556 -0.005 0.000 0.317 222 H C 0.858 176.215 175.328 0.049 0.000 1.031 222 H CA 0.651 56.766 56.048 0.112 0.000 1.466 222 H CB 0.594 30.404 29.762 0.078 0.000 1.482 222 H HN 0.578 nan 8.280 nan 0.000 0.561 223 S N 2.500 117.832 115.700 -0.614 0.000 2.181 223 S HA -0.283 4.184 4.470 -0.005 0.000 0.253 223 S C 1.512 175.990 174.600 -0.203 0.000 0.997 223 S CA 0.740 58.622 58.200 -0.531 0.000 2.120 223 S CB -1.853 60.816 63.200 -0.885 0.000 0.775 223 S HN 0.707 nan 8.310 nan 0.000 0.484 224 Y N 0.875 121.083 120.300 -0.152 0.000 2.053 224 Y HA -0.108 4.439 4.550 -0.005 0.000 0.277 224 Y C 2.196 177.838 175.900 -0.429 0.000 1.159 224 Y CA 2.487 60.377 58.100 -0.350 0.000 1.125 224 Y CB -0.445 37.665 38.460 -0.584 0.000 0.969 224 Y HN 0.460 nan 8.280 nan 0.000 0.492 225 F N -1.766 118.298 119.950 0.189 0.000 2.664 225 F HA -0.047 4.476 4.527 -0.005 0.000 0.296 225 F C 2.009 177.854 175.800 0.076 0.000 1.125 225 F CA 0.043 58.106 58.000 0.106 0.000 1.444 225 F CB -0.154 38.892 39.000 0.077 0.000 1.114 225 F HN 0.036 nan 8.300 nan 0.000 0.576 226 I N -0.515 120.169 120.570 0.189 0.000 2.202 226 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 226 I C 2.128 178.181 176.117 -0.107 0.000 1.091 226 I CA 1.810 63.131 61.300 0.034 0.000 1.368 226 I CB -1.095 36.919 38.000 0.024 0.000 1.058 226 I HN 0.102 nan 8.210 nan 0.000 0.410 227 F N 1.014 120.986 119.950 0.036 0.000 2.325 227 F HA -0.105 4.419 4.527 -0.005 0.000 0.299 227 F C 2.536 178.369 175.800 0.054 0.000 1.090 227 F CA 1.059 59.078 58.000 0.032 0.000 1.392 227 F CB -0.295 38.700 39.000 -0.008 0.000 1.053 227 F HN 0.000 nan 8.300 nan 0.000 0.521 228 K N 0.213 120.718 120.400 0.175 0.000 2.116 228 K HA -0.134 4.183 4.320 -0.005 0.000 0.203 228 K C 1.524 178.226 176.600 0.170 0.000 1.052 228 K CA 1.303 57.674 56.287 0.141 0.000 0.952 228 K CB -0.056 32.448 32.500 0.007 0.000 0.729 228 K HN 0.031 nan 8.250 nan 0.000 0.446 229 D N 0.889 121.364 120.400 0.125 0.000 2.144 229 D HA -0.150 4.487 4.640 -0.005 0.000 0.199 229 D C 1.756 178.064 176.300 0.012 0.000 0.984 229 D CA 0.651 54.700 54.000 0.081 0.000 0.834 229 D CB 0.005 40.829 40.800 0.039 0.000 0.955 229 D HN 0.094 nan 8.370 nan 0.000 0.465 230 L N 0.356 121.561 121.223 -0.031 0.000 2.083 230 L HA -0.142 4.195 4.340 -0.005 0.000 0.209 230 L C 2.349 179.207 176.870 -0.019 0.000 1.083 230 L CA 0.992 55.745 54.840 -0.146 0.000 0.752 230 L CB -0.442 41.565 42.059 -0.086 0.000 0.899 230 L HN -0.088 nan 8.230 nan 0.000 0.433 231 V N -0.666 119.355 119.914 0.179 0.000 2.287 231 V HA -0.330 3.787 4.120 -0.005 0.000 0.248 231 V C 2.518 178.742 176.094 0.215 0.000 1.053 231 V CA 2.287 64.745 62.300 0.263 0.000 1.027 231 V CB -1.189 30.828 31.823 0.323 0.000 0.646 231 V HN 0.705 nan 8.190 nan 0.000 0.447 232 T N -2.658 112.012 114.554 0.194 0.000 2.985 232 T HA -0.056 4.291 4.350 -0.005 0.000 0.266 232 T C 1.803 176.588 174.700 0.143 0.000 1.076 232 T CA 1.130 63.329 62.100 0.164 0.000 1.135 232 T CB -0.159 68.817 68.868 0.180 0.000 0.890 232 T HN 0.218 nan 8.240 nan 0.000 0.480 233 V N 0.645 120.572 119.914 0.021 0.000 2.343 233 V HA -0.059 4.058 4.120 -0.005 0.000 0.247 233 V C 2.264 178.398 176.094 0.066 0.000 1.051 233 V CA 1.633 63.899 62.300 -0.057 0.000 1.036 233 V CB -0.814 30.832 31.823 -0.295 0.000 0.654 233 V HN 0.490 nan 8.190 nan 0.000 0.451 234 F N -1.035 119.003 119.950 0.148 0.000 2.206 234 F HA -0.136 4.388 4.527 -0.005 0.000 0.298 234 F C 2.179 178.062 175.800 0.139 0.000 1.090 234 F CA 0.994 59.072 58.000 0.130 0.000 1.323 234 F CB -0.203 38.856 39.000 0.099 0.000 1.028 234 F HN 0.163 nan 8.300 nan 0.000 0.492 235 L N -0.202 121.216 121.223 0.325 0.000 2.093 235 L HA -0.199 4.137 4.340 -0.005 0.000 0.208 235 L C 2.075 179.100 176.870 0.258 0.000 1.085 235 L CA 1.608 56.590 54.840 0.237 0.000 0.755 235 L CB -1.137 41.027 42.059 0.175 0.000 0.904 235 L HN 0.169 nan 8.230 nan 0.000 0.435 236 F N -0.331 119.709 119.950 0.150 0.000 2.134 236 F HA -0.233 4.291 4.527 -0.005 0.000 0.299 236 F C 2.240 178.124 175.800 0.141 0.000 1.097 236 F CA 1.927 60.026 58.000 0.165 0.000 1.264 236 F CB -0.182 38.890 39.000 0.119 0.000 1.001 236 F HN 0.073 nan 8.300 nan 0.000 0.479 237 M N -0.274 119.448 119.600 0.202 0.000 2.175 237 M HA -0.183 4.294 4.480 -0.005 0.000 0.264 237 M C 2.335 178.658 176.300 0.039 0.000 1.063 237 M CA 1.268 56.615 55.300 0.078 0.000 1.119 237 M CB -0.505 32.236 32.600 0.234 0.000 1.377 237 M HN 0.321 nan 8.290 nan 0.000 0.415 238 L N 0.617 121.908 121.223 0.114 0.000 1.989 238 L HA -0.261 4.076 4.340 -0.005 0.000 0.211 238 L C 2.269 179.201 176.870 0.104 0.000 1.071 238 L CA 1.776 56.681 54.840 0.109 0.000 0.749 238 L CB -0.324 41.807 42.059 0.120 0.000 0.890 238 L HN 0.315 nan 8.230 nan 0.000 0.431 239 I N -0.563 120.074 120.570 0.112 0.000 2.226 239 I HA -0.321 3.845 4.170 -0.005 0.000 0.245 239 I C 2.484 178.695 176.117 0.157 0.000 1.100 239 I CA 0.860 62.289 61.300 0.215 0.000 1.374 239 I CB -0.350 37.840 38.000 0.316 0.000 1.057 239 I HN 0.315 nan 8.210 nan 0.000 0.413 240 L N 1.479 122.522 121.223 -0.299 0.000 2.083 240 L HA -0.116 4.221 4.340 -0.005 0.000 0.209 240 L C 2.568 179.333 176.870 -0.175 0.000 1.083 240 L CA 1.956 56.359 54.840 -0.729 0.000 0.752 240 L CB -0.822 40.604 42.059 -1.054 0.000 0.899 240 L HN 0.177 nan 8.230 nan 0.000 0.433 241 A N -0.487 122.339 122.820 0.010 0.000 1.902 241 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 241 A C 2.251 180.027 177.584 0.320 0.000 1.181 241 A CA 1.929 54.102 52.037 0.227 0.000 0.623 241 A CB -0.857 18.275 19.000 0.221 0.000 0.818 241 A HN 0.494 nan 8.150 nan 0.000 0.443 242 L N -2.138 119.251 121.223 0.276 0.000 2.042 242 L HA -0.202 4.135 4.340 -0.005 0.000 0.210 242 L C 2.503 179.484 176.870 0.185 0.000 1.076 242 L CA 1.428 56.446 54.840 0.297 0.000 0.749 242 L CB -0.591 41.572 42.059 0.173 0.000 0.893 242 L HN 0.378 nan 8.230 nan 0.000 0.432 243 F N -0.871 119.139 119.950 0.099 0.000 2.128 243 F HA -0.139 4.384 4.527 -0.005 0.000 0.295 243 F C 2.392 178.154 175.800 -0.063 0.000 1.100 243 F CA 1.044 59.072 58.000 0.048 0.000 1.260 243 F CB -0.754 38.295 39.000 0.080 0.000 1.009 243 F HN -0.263 nan 8.300 nan 0.000 0.476 244 V N -0.599 119.346 119.914 0.052 0.000 2.287 244 V HA -0.307 3.810 4.120 -0.005 0.000 0.248 244 V C 2.031 177.905 176.094 -0.368 0.000 1.053 244 V CA 1.988 64.168 62.300 -0.199 0.000 1.027 244 V CB -0.724 30.895 31.823 -0.340 0.000 0.646 244 V HN 0.215 nan 8.190 nan 0.000 0.447 245 F N -2.135 117.756 119.950 -0.099 0.000 2.374 245 F HA 0.095 4.619 4.527 -0.005 0.000 0.291 245 F C 2.056 177.602 175.800 -0.424 0.000 1.084 245 F CA 0.898 58.732 58.000 -0.276 0.000 1.413 245 F CB -0.294 38.430 39.000 -0.460 0.000 1.099 245 F HN 0.078 nan 8.300 nan 0.000 0.534 246 Y N -2.460 117.903 120.300 0.106 0.000 2.509 246 Y HA 0.204 4.751 4.550 -0.005 0.000 0.270 246 Y C 1.289 177.132 175.900 -0.094 0.000 1.103 246 Y CA 0.297 58.395 58.100 -0.004 0.000 1.278 246 Y CB 0.533 38.975 38.460 -0.029 0.000 1.087 246 Y HN -0.163 nan 8.280 nan 0.000 0.542 247 S N 0.185 115.869 115.700 -0.025 0.000 2.612 247 S HA 0.179 4.646 4.470 -0.005 0.000 0.203 247 S C -2.039 172.516 174.600 -0.075 0.000 0.965 247 S CA -0.869 57.278 58.200 -0.088 0.000 1.157 247 S CB 0.103 63.181 63.200 -0.204 0.000 1.526 247 S HN -0.008 nan 8.310 nan 0.000 0.423 248 P HA -0.086 nan 4.420 nan 0.000 0.218 248 P C 0.482 177.635 177.300 -0.246 0.000 1.146 248 P CA 1.149 63.955 63.100 -0.491 0.000 0.813 248 P CB 0.046 30.837 31.700 -1.515 0.000 0.778 249 N N -1.582 117.066 118.700 -0.086 0.000 2.203 249 N HA 0.046 4.782 4.740 -0.005 0.000 0.207 249 N C 1.178 176.756 175.510 0.113 0.000 1.130 249 N CA 0.234 53.337 53.050 0.088 0.000 0.861 249 N CB -0.001 38.597 38.487 0.185 0.000 1.005 249 N HN 0.071 nan 8.380 nan 0.000 0.507 250 T N 1.119 115.745 114.554 0.119 0.000 2.833 250 T HA 0.031 4.378 4.350 -0.005 0.000 0.269 250 T C 1.675 176.456 174.700 0.136 0.000 1.054 250 T CA 0.798 62.978 62.100 0.134 0.000 1.135 250 T CB 0.089 69.052 68.868 0.159 0.000 0.869 250 T HN 0.208 nan 8.240 nan 0.000 0.466 251 L N 0.517 121.841 121.223 0.168 0.000 2.653 251 L HA 0.362 4.699 4.340 -0.005 0.000 0.231 251 L C 1.274 178.173 176.870 0.049 0.000 1.153 251 L CA -0.620 54.300 54.840 0.133 0.000 0.933 251 L CB -0.058 42.116 42.059 0.191 0.000 1.175 251 L HN 0.168 nan 8.230 nan 0.000 0.473 252 G N -1.655 107.134 108.800 -0.018 0.000 3.075 252 G HA2 0.504 4.461 3.960 -0.005 0.000 0.253 252 G HA3 0.504 4.461 3.960 -0.005 0.000 0.253 252 G C -1.063 173.643 174.900 -0.323 0.000 1.353 252 G CA -0.421 44.576 45.100 -0.172 0.000 1.051 252 G HN 0.114 nan 8.290 nan 0.000 0.553 253 H N -0.532 118.641 119.070 0.173 0.000 2.589 253 H HA 0.280 4.833 4.556 -0.005 0.000 0.351 253 H C -1.929 173.498 175.328 0.165 0.000 1.074 253 H CA -1.510 54.629 56.048 0.152 0.000 1.203 253 H CB 2.160 32.009 29.762 0.146 0.000 1.558 253 H HN 0.159 nan 8.280 nan 0.000 0.522 254 P HA -0.146 nan 4.420 nan 0.000 0.218 254 P C 0.980 178.450 177.300 0.283 0.000 1.148 254 P CA 1.049 64.336 63.100 0.312 0.000 0.822 254 P CB 0.447 32.284 31.700 0.228 0.000 0.784 255 D N -1.379 119.157 120.400 0.227 0.000 2.351 255 D HA -0.099 4.538 4.640 -0.005 0.000 0.216 255 D C 1.271 177.664 176.300 0.156 0.000 0.968 255 D CA 0.787 54.891 54.000 0.173 0.000 0.899 255 D CB -0.446 40.436 40.800 0.137 0.000 0.907 255 D HN 0.116 nan 8.370 nan 0.000 0.514 256 N N -0.506 118.283 118.700 0.149 0.000 2.461 256 N HA -0.049 4.688 4.740 -0.005 0.000 0.188 256 N C 0.396 175.959 175.510 0.088 0.000 1.134 256 N CA 0.136 53.219 53.050 0.055 0.000 0.878 256 N CB -0.034 38.436 38.487 -0.028 0.000 0.972 256 N HN 0.322 nan 8.380 nan 0.000 0.456 257 Y N -0.405 120.056 120.300 0.269 0.000 2.493 257 Y HA 0.351 4.897 4.550 -0.006 0.000 0.275 257 Y C 0.057 176.136 175.900 0.298 0.000 1.183 257 Y CA -0.141 58.171 58.100 0.354 0.000 1.258 257 Y CB 0.463 39.062 38.460 0.233 0.000 1.108 257 Y HN -0.118 nan 8.280 nan 0.000 0.521 258 I N 1.218 121.922 120.570 0.223 0.000 2.436 258 I HA 0.318 4.485 4.170 -0.005 0.000 0.289 258 I C -2.582 173.337 176.117 -0.330 0.000 1.010 258 I CA -2.617 58.651 61.300 -0.054 0.000 1.098 258 I CB 1.965 39.969 38.000 0.006 0.000 1.266 258 I HN -0.201 nan 8.210 nan 0.000 0.434 259 P HA 0.014 nan 4.420 nan 0.000 0.266 259 P C 0.219 177.274 177.300 -0.408 0.000 1.195 259 P CA -0.064 62.577 63.100 -0.765 0.000 0.768 259 P CB 0.487 31.791 31.700 -0.660 0.000 0.838 260 G N 2.212 110.697 108.800 -0.525 0.000 2.414 260 G HA2 0.077 4.034 3.960 -0.005 0.000 0.236 260 G HA3 0.077 4.034 3.960 -0.005 0.000 0.236 260 G C -0.165 174.501 174.900 -0.390 0.000 1.293 260 G CA 0.102 44.793 45.100 -0.680 0.000 0.869 260 G HN 0.507 nan 8.290 nan 0.000 0.556 261 N N 2.273 120.761 118.700 -0.352 0.000 2.504 261 N HA 0.349 5.085 4.740 -0.005 0.000 0.280 261 N C -1.889 173.485 175.510 -0.226 0.000 1.052 261 N CA -2.188 50.745 53.050 -0.195 0.000 0.887 261 N CB 2.456 40.922 38.487 -0.035 0.000 1.323 261 N HN 0.001 nan 8.380 nan 0.000 0.509 262 P HA -0.034 nan 4.420 nan 0.000 0.219 262 P C 0.922 178.342 177.300 0.199 0.000 1.146 262 P CA 1.098 64.070 63.100 -0.213 0.000 0.808 262 P CB 0.399 32.025 31.700 -0.124 0.000 0.779 263 L N -2.809 118.501 121.223 0.146 0.000 2.567 263 L HA 0.140 4.477 4.340 -0.005 0.000 0.225 263 L C 0.337 177.285 176.870 0.130 0.000 1.119 263 L CA 0.091 55.017 54.840 0.144 0.000 0.871 263 L CB 0.185 42.283 42.059 0.064 0.000 1.036 263 L HN -0.255 nan 8.230 nan 0.000 0.459 264 V N -0.268 119.757 119.914 0.185 0.000 2.569 264 V HA 0.285 4.402 4.120 -0.005 0.000 0.301 264 V C -0.311 175.789 176.094 0.009 0.000 1.044 264 V CA -0.381 61.954 62.300 0.059 0.000 0.874 264 V CB 2.025 33.873 31.823 0.042 0.000 1.002 264 V HN 0.013 nan 8.190 nan 0.000 0.424 265 T N 6.754 121.092 114.554 -0.361 0.000 2.795 265 T HA 0.463 4.810 4.350 -0.005 0.000 0.282 265 T C -2.411 172.112 174.700 -0.296 0.000 0.980 265 T CA -1.079 60.577 62.100 -0.740 0.000 1.012 265 T CB 1.528 69.718 68.868 -1.130 0.000 0.936 265 T HN 0.425 nan 8.240 nan 0.000 0.457 266 P HA 0.127 nan 4.420 nan 0.000 0.265 266 P C 0.495 177.764 177.300 -0.052 0.000 1.187 266 P CA -0.144 62.930 63.100 -0.044 0.000 0.766 266 P CB 0.405 32.117 31.700 0.019 0.000 0.820 267 A N 1.833 124.647 122.820 -0.011 0.000 2.070 267 A HA -0.030 4.287 4.320 -0.005 0.000 0.220 267 A C 1.171 178.792 177.584 0.062 0.000 1.159 267 A CA 1.470 53.513 52.037 0.010 0.000 0.656 267 A CB -0.301 18.711 19.000 0.020 0.000 0.800 267 A HN 0.488 nan 8.150 nan 0.000 0.453 268 S N -0.356 115.382 115.700 0.063 0.000 2.779 268 S HA 0.533 5.000 4.470 -0.005 0.000 0.293 268 S C -0.790 173.819 174.600 0.016 0.000 1.150 268 S CA -0.725 57.525 58.200 0.084 0.000 1.057 268 S CB 0.328 63.596 63.200 0.114 0.000 1.021 268 S HN 0.737 nan 8.310 nan 0.000 0.485 269 I N 3.340 123.906 120.570 -0.008 0.000 2.339 269 I HA 0.792 4.959 4.170 -0.005 0.000 0.290 269 I C -1.198 174.827 176.117 -0.152 0.000 0.994 269 I CA -0.510 60.751 61.300 -0.065 0.000 1.191 269 I CB 1.674 39.653 38.000 -0.035 0.000 1.343 269 I HN 0.249 nan 8.210 nan 0.000 0.458 270 V N 8.048 127.823 119.914 -0.232 0.000 2.380 270 V HA 0.500 4.617 4.120 -0.005 0.000 0.286 270 V C -2.032 173.781 176.094 -0.470 0.000 1.015 270 V CA -1.293 60.834 62.300 -0.287 0.000 0.834 270 V CB 1.185 32.937 31.823 -0.119 0.000 1.009 270 V HN 0.705 nan 8.190 nan 0.000 0.428 271 P HA 0.128 nan 4.420 nan 0.000 0.274 271 P C 0.001 177.101 177.300 -0.333 0.000 1.264 271 P CA -0.436 62.344 63.100 -0.533 0.000 0.795 271 P CB 0.476 31.815 31.700 -0.601 0.000 1.064 272 E N 1.045 121.004 120.200 -0.402 0.000 2.502 272 E HA -0.111 4.236 4.350 -0.005 0.000 0.261 272 E C 1.410 177.668 176.600 -0.571 0.000 0.974 272 E CA 0.235 56.332 56.400 -0.506 0.000 0.936 272 E CB 0.096 29.084 29.700 -1.187 0.000 0.926 272 E HN 0.674 nan 8.360 nan 0.000 0.459 273 W N 5.417 126.528 121.300 -0.315 0.000 2.313 273 W HA -0.305 4.351 4.660 -0.005 0.000 0.293 273 W C 1.171 177.607 176.519 -0.139 0.000 1.216 273 W CA 1.311 58.552 57.345 -0.173 0.000 1.223 273 W CB -0.958 28.478 29.460 -0.040 0.000 1.138 273 W HN 0.641 nan 8.180 nan 0.000 0.535 274 Y N -0.519 119.162 120.300 -1.031 0.000 2.529 274 Y HA 0.296 4.843 4.550 -0.005 0.000 0.290 274 Y C 2.066 177.785 175.900 -0.300 0.000 1.177 274 Y CA 0.385 57.953 58.100 -0.885 0.000 1.305 274 Y CB -1.238 36.318 38.460 -1.506 0.000 1.047 274 Y HN -0.070 nan 8.280 nan 0.000 0.522 275 L N -0.354 120.605 121.223 -0.441 0.000 2.638 275 L HA 0.139 4.476 4.340 -0.005 0.000 0.232 275 L C 1.896 178.741 176.870 -0.042 0.000 1.099 275 L CA 0.026 54.820 54.840 -0.076 0.000 0.883 275 L CB -0.021 41.890 42.059 -0.247 0.000 1.136 275 L HN 0.274 nan 8.230 nan 0.000 0.492 276 L N 0.861 121.987 121.223 -0.162 0.000 2.021 276 L HA -0.203 4.134 4.340 -0.005 0.000 0.215 276 L C -0.248 176.514 176.870 -0.181 0.000 1.074 276 L CA 1.899 56.672 54.840 -0.112 0.000 0.760 276 L CB -1.720 40.278 42.059 -0.103 0.000 0.889 276 L HN 0.227 nan 8.230 nan 0.000 0.433 277 P HA -0.174 nan 4.420 nan 0.000 0.218 277 P C 1.381 178.333 177.300 -0.581 0.000 1.148 277 P CA 1.558 64.217 63.100 -0.736 0.000 0.822 277 P CB -0.022 30.819 31.700 -1.432 0.000 0.784 278 F N -3.313 116.580 119.950 -0.096 0.000 2.293 278 F HA -0.070 4.454 4.527 -0.005 0.000 0.297 278 F C 2.391 178.181 175.800 -0.015 0.000 1.089 278 F CA 0.518 58.491 58.000 -0.046 0.000 1.377 278 F CB -0.995 38.009 39.000 0.006 0.000 1.051 278 F HN -0.117 nan 8.300 nan 0.000 0.511 279 Y N 1.234 121.532 120.300 -0.004 0.000 2.242 279 Y HA -0.127 4.420 4.550 -0.005 0.000 0.291 279 Y C 2.300 178.158 175.900 -0.071 0.000 1.137 279 Y CA 0.858 58.931 58.100 -0.045 0.000 1.181 279 Y CB -0.664 37.751 38.460 -0.076 0.000 0.989 279 Y HN -0.018 nan 8.280 nan 0.000 0.527 280 A N 0.390 123.147 122.820 -0.104 0.000 1.898 280 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 280 A C 2.317 179.806 177.584 -0.159 0.000 1.181 280 A CA 1.864 53.784 52.037 -0.195 0.000 0.620 280 A CB -1.081 17.823 19.000 -0.160 0.000 0.819 280 A HN 0.551 nan 8.150 nan 0.000 0.442 281 I N -0.883 119.620 120.570 -0.111 0.000 2.226 281 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 281 I C 2.444 178.533 176.117 -0.046 0.000 1.100 281 I CA 1.197 62.468 61.300 -0.047 0.000 1.374 281 I CB -0.253 37.740 38.000 -0.012 0.000 1.057 281 I HN 0.402 nan 8.210 nan 0.000 0.413 282 L N 0.966 122.146 121.223 -0.072 0.000 1.989 282 L HA -0.216 4.121 4.340 -0.005 0.000 0.211 282 L C 2.574 179.360 176.870 -0.140 0.000 1.071 282 L CA 1.891 56.670 54.840 -0.103 0.000 0.749 282 L CB -0.605 41.395 42.059 -0.100 0.000 0.890 282 L HN 0.040 nan 8.230 nan 0.000 0.431 283 R N -1.129 119.233 120.500 -0.230 0.000 2.159 283 R HA -0.092 4.245 4.340 -0.005 0.000 0.237 283 R C 2.095 178.315 176.300 -0.135 0.000 1.131 283 R CA 1.230 57.188 56.100 -0.237 0.000 0.982 283 R CB -0.171 29.891 30.300 -0.397 0.000 0.868 283 R HN 0.403 nan 8.270 nan 0.000 0.453 284 S N -0.058 115.583 115.700 -0.098 0.000 2.522 284 S HA 0.073 4.540 4.470 -0.005 0.000 0.227 284 S C 0.381 174.965 174.600 -0.028 0.000 0.986 284 S CA 0.436 58.609 58.200 -0.046 0.000 0.929 284 S CB 0.219 63.410 63.200 -0.015 0.000 0.769 284 S HN 0.111 nan 8.310 nan 0.000 0.529 285 I N 3.258 123.804 120.570 -0.040 0.000 2.330 285 I HA 0.254 4.421 4.170 -0.005 0.000 0.286 285 I C -2.019 174.073 176.117 -0.041 0.000 1.025 285 I CA -2.800 58.480 61.300 -0.033 0.000 1.197 285 I CB 0.717 38.695 38.000 -0.037 0.000 1.358 285 I HN -0.092 nan 8.210 nan 0.000 0.467 286 P HA 0.022 nan 4.420 nan 0.000 0.279 286 P C -0.271 177.010 177.300 -0.031 0.000 1.451 286 P CA 0.467 63.549 63.100 -0.031 0.000 0.783 286 P CB 0.132 31.818 31.700 -0.023 0.000 1.490 287 D N -0.480 119.898 120.400 -0.037 0.000 2.780 287 D HA 0.151 4.788 4.640 -0.005 0.000 0.242 287 D C 1.050 177.321 176.300 -0.048 0.000 1.135 287 D CA -0.787 53.190 54.000 -0.038 0.000 0.859 287 D CB 1.996 42.773 40.800 -0.038 0.000 1.530 287 D HN -0.312 nan 8.370 nan 0.000 0.493 288 K N 2.648 123.021 120.400 -0.045 0.000 1.978 288 K HA -0.149 4.168 4.320 -0.005 0.000 0.214 288 K C 1.742 178.299 176.600 -0.072 0.000 1.049 288 K CA 1.167 57.423 56.287 -0.053 0.000 0.939 288 K CB -0.172 32.306 32.500 -0.038 0.000 0.721 288 K HN 0.432 nan 8.250 nan 0.000 0.441 289 L N 1.589 122.772 121.223 -0.067 0.000 2.012 289 L HA -0.138 4.199 4.340 -0.005 0.000 0.210 289 L C 2.100 178.921 176.870 -0.082 0.000 1.073 289 L CA 1.597 56.392 54.840 -0.076 0.000 0.748 289 L CB -0.423 41.596 42.059 -0.066 0.000 0.891 289 L HN 0.292 nan 8.230 nan 0.000 0.431 290 L N -0.824 120.358 121.223 -0.068 0.000 2.201 290 L HA -0.094 4.243 4.340 -0.005 0.000 0.212 290 L C 2.458 179.282 176.870 -0.077 0.000 1.105 290 L CA 0.946 55.747 54.840 -0.065 0.000 0.775 290 L CB -1.230 40.798 42.059 -0.051 0.000 0.913 290 L HN 0.483 nan 8.230 nan 0.000 0.440 291 G N 0.116 108.863 108.800 -0.087 0.000 2.421 291 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.216 291 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.216 291 G C 1.666 176.471 174.900 -0.158 0.000 1.171 291 G CA 1.109 46.149 45.100 -0.101 0.000 0.775 291 G HN 0.326 nan 8.290 nan 0.000 0.543 292 V N -0.511 119.270 119.914 -0.222 0.000 2.548 292 V HA 0.033 4.150 4.120 -0.005 0.000 0.249 292 V C 2.566 178.392 176.094 -0.447 0.000 1.055 292 V CA 1.337 63.385 62.300 -0.421 0.000 1.065 292 V CB -0.398 31.143 31.823 -0.470 0.000 0.681 292 V HN 0.381 nan 8.190 nan 0.000 0.462 293 I N 1.189 121.637 120.570 -0.203 0.000 2.226 293 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 293 I C 2.696 178.813 176.117 0.001 0.000 1.100 293 I CA 2.116 63.379 61.300 -0.062 0.000 1.374 293 I CB -0.687 37.299 38.000 -0.024 0.000 1.057 293 I HN 0.350 nan 8.210 nan 0.000 0.413 294 T N 0.598 115.140 114.554 -0.021 0.000 2.867 294 T HA -0.188 4.159 4.350 -0.005 0.000 0.268 294 T C 1.855 176.680 174.700 0.210 0.000 1.057 294 T CA 1.165 63.306 62.100 0.068 0.000 1.136 294 T CB -0.153 68.724 68.868 0.015 0.000 0.874 294 T HN 0.322 nan 8.240 nan 0.000 0.466 295 M N 0.208 119.834 119.600 0.043 0.000 2.077 295 M HA -0.019 4.458 4.480 -0.005 0.000 0.261 295 M C 1.801 178.199 176.300 0.163 0.000 1.070 295 M CA 1.775 57.110 55.300 0.058 0.000 1.125 295 M CB -0.291 32.227 32.600 -0.138 0.000 1.339 295 M HN 0.264 nan 8.290 nan 0.000 0.409 296 F N 0.112 120.089 119.950 0.046 0.000 2.216 296 F HA -0.193 4.331 4.527 -0.005 0.000 0.300 296 F C 2.478 178.336 175.800 0.096 0.000 1.085 296 F CA 0.474 58.481 58.000 0.012 0.000 1.326 296 F CB -0.373 38.608 39.000 -0.032 0.000 1.027 296 F HN 0.317 nan 8.300 nan 0.000 0.497 297 A N 0.077 123.120 122.820 0.371 0.000 2.067 297 A HA -0.015 4.302 4.320 -0.005 0.000 0.219 297 A C 2.265 180.144 177.584 0.491 0.000 1.158 297 A CA 1.213 53.491 52.037 0.403 0.000 0.661 297 A CB -0.843 18.387 19.000 0.385 0.000 0.801 297 A HN 0.308 nan 8.150 nan 0.000 0.452 298 A N -0.225 122.865 122.820 0.450 0.000 2.019 298 A HA -0.006 4.311 4.320 -0.005 0.000 0.219 298 A C 1.993 179.781 177.584 0.341 0.000 1.164 298 A CA 1.465 53.643 52.037 0.234 0.000 0.644 298 A CB -0.426 18.661 19.000 0.145 0.000 0.805 298 A HN 0.527 nan 8.150 nan 0.000 0.449 299 I N -1.071 119.672 120.570 0.287 0.000 2.512 299 I HA -0.065 4.102 4.170 -0.005 0.000 0.247 299 I C 2.040 178.236 176.117 0.132 0.000 1.094 299 I CA 0.482 61.928 61.300 0.243 0.000 1.427 299 I CB -0.276 37.813 38.000 0.149 0.000 1.149 299 I HN 0.191 nan 8.210 nan 0.000 0.438 300 L N 0.322 121.617 121.223 0.120 0.000 2.265 300 L HA -0.163 4.174 4.340 -0.005 0.000 0.215 300 L C 2.540 179.434 176.870 0.040 0.000 1.117 300 L CA 0.614 55.499 54.840 0.075 0.000 0.782 300 L CB -0.542 41.571 42.059 0.089 0.000 0.914 300 L HN 0.155 nan 8.230 nan 0.000 0.441 301 V N 0.103 120.027 119.914 0.017 0.000 2.867 301 V HA -0.229 3.888 4.120 -0.005 0.000 0.260 301 V C 2.272 178.130 176.094 -0.393 0.000 1.099 301 V CA 1.147 63.368 62.300 -0.133 0.000 1.122 301 V CB -0.057 31.699 31.823 -0.112 0.000 0.708 301 V HN 0.277 nan 8.190 nan 0.000 0.490 302 L N -0.572 120.465 121.223 -0.310 0.000 2.191 302 L HA -0.105 4.232 4.340 -0.005 0.000 0.212 302 L C 2.147 179.110 176.870 0.155 0.000 1.103 302 L CA 1.770 56.510 54.840 -0.167 0.000 0.769 302 L CB -0.800 41.240 42.059 -0.032 0.000 0.908 302 L HN 0.305 nan 8.230 nan 0.000 0.438 303 L N -2.192 119.099 121.223 0.114 0.000 2.275 303 L HA -0.137 4.200 4.340 -0.005 0.000 0.215 303 L C 2.302 179.322 176.870 0.251 0.000 1.119 303 L CA 0.268 55.244 54.840 0.226 0.000 0.790 303 L CB -0.419 41.737 42.059 0.161 0.000 0.919 303 L HN 0.055 nan 8.230 nan 0.000 0.443 304 V N -0.326 119.673 119.914 0.141 0.000 2.719 304 V HA -0.214 3.903 4.120 -0.005 0.000 0.252 304 V C 2.329 178.501 176.094 0.131 0.000 1.065 304 V CA 0.799 63.219 62.300 0.200 0.000 1.086 304 V CB -0.015 31.863 31.823 0.092 0.000 0.700 304 V HN 0.270 nan 8.190 nan 0.000 0.467 305 L N 0.929 122.104 121.223 -0.081 0.000 2.089 305 L HA -0.125 4.212 4.340 -0.005 0.000 0.213 305 L C -0.241 176.443 176.870 -0.311 0.000 1.079 305 L CA 2.441 57.082 54.840 -0.332 0.000 0.758 305 L CB -1.637 39.959 42.059 -0.772 0.000 0.891 305 L HN 0.297 nan 8.230 nan 0.000 0.433 306 P HA -0.107 nan 4.420 nan 0.000 0.221 306 P C 1.207 178.226 177.300 -0.468 0.000 1.150 306 P CA 1.420 64.319 63.100 -0.335 0.000 0.800 306 P CB -0.012 31.321 31.700 -0.611 0.000 0.787 307 F N -1.107 118.843 119.950 0.001 0.000 2.374 307 F HA -0.000 4.524 4.527 -0.005 0.000 0.291 307 F C 2.289 178.076 175.800 -0.023 0.000 1.084 307 F CA 1.310 59.306 58.000 -0.006 0.000 1.413 307 F CB -1.695 37.304 39.000 -0.002 0.000 1.099 307 F HN -0.114 nan 8.300 nan 0.000 0.534 308 T N -2.988 111.634 114.554 0.112 0.000 3.088 308 T HA -0.071 4.276 4.350 -0.005 0.000 0.259 308 T C 0.607 175.284 174.700 -0.037 0.000 1.122 308 T CA 0.260 62.375 62.100 0.025 0.000 1.095 308 T CB -0.461 68.404 68.868 -0.005 0.000 0.930 308 T HN -0.019 nan 8.240 nan 0.000 0.508 309 D N 1.602 121.980 120.400 -0.036 0.000 2.374 309 D HA 0.138 4.775 4.640 -0.005 0.000 0.240 309 D C 0.980 177.266 176.300 -0.024 0.000 1.229 309 D CA -0.498 53.483 54.000 -0.032 0.000 0.895 309 D CB 0.634 41.473 40.800 0.065 0.000 1.046 309 D HN 0.031 nan 8.370 nan 0.000 0.498 310 R N 2.097 122.578 120.500 -0.031 0.000 2.297 310 R HA 0.039 4.376 4.340 -0.005 0.000 0.197 310 R C 0.996 177.287 176.300 -0.015 0.000 0.943 310 R CA -0.097 55.992 56.100 -0.020 0.000 1.038 310 R CB -0.668 29.620 30.300 -0.021 0.000 0.957 310 R HN 0.330 nan 8.270 nan 0.000 0.484 311 S N 0.027 115.719 115.700 -0.013 0.000 2.563 311 S HA -0.018 4.449 4.470 -0.005 0.000 0.269 311 S C 1.228 175.823 174.600 -0.008 0.000 1.364 311 S CA -0.029 58.175 58.200 0.007 0.000 1.010 311 S CB 0.881 64.088 63.200 0.011 0.000 0.877 311 S HN 0.030 nan 8.310 nan 0.000 0.549 312 V N 2.723 122.640 119.914 0.006 0.000 3.661 312 V HA 0.287 4.404 4.120 -0.005 0.000 0.271 312 V C 0.275 176.342 176.094 -0.045 0.000 1.315 312 V CA 0.727 63.015 62.300 -0.020 0.000 1.072 312 V CB 0.828 32.649 31.823 -0.004 0.000 0.830 312 V HN 0.701 nan 8.190 nan 0.000 0.443 313 V N 0.135 120.026 119.914 -0.039 0.000 2.715 313 V HA 0.632 4.749 4.120 -0.005 0.000 0.310 313 V C -0.282 175.778 176.094 -0.057 0.000 1.054 313 V CA -0.973 61.296 62.300 -0.052 0.000 0.928 313 V CB 1.842 33.628 31.823 -0.061 0.000 1.007 313 V HN 0.370 nan 8.190 nan 0.000 0.437 314 R N 3.386 123.845 120.500 -0.069 0.000 2.265 314 R HA 0.654 4.990 4.340 -0.005 0.000 0.314 314 R C 0.247 176.495 176.300 -0.087 0.000 1.053 314 R CA 0.901 56.933 56.100 -0.114 0.000 0.931 314 R CB 0.541 30.765 30.300 -0.127 0.000 1.024 314 R HN 2.109 nan 8.270 nan 0.000 0.457 315 G N 2.927 111.634 108.800 -0.155 0.000 2.662 315 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.686 315 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.686 315 G C -0.457 174.268 174.900 -0.292 0.000 1.271 315 G CA -0.540 44.435 45.100 -0.208 0.000 0.816 315 G HN 0.667 nan 8.290 nan 0.000 0.608 316 N N -0.346 117.979 118.700 -0.626 0.000 2.280 316 N HA 0.079 4.816 4.740 -0.005 0.000 0.192 316 N C 2.220 177.433 175.510 -0.495 0.000 1.109 316 N CA 1.028 53.693 53.050 -0.642 0.000 0.855 316 N CB 0.129 37.970 38.487 -1.076 0.000 0.974 316 N HN 0.601 nan 8.380 nan 0.000 0.482 317 T N -0.022 114.273 114.554 -0.432 0.000 2.699 317 T HA -0.107 4.240 4.350 -0.005 0.000 0.268 317 T C 0.828 175.293 174.700 -0.392 0.000 1.036 317 T CA 1.248 63.112 62.100 -0.393 0.000 1.147 317 T CB -0.273 68.235 68.868 -0.600 0.000 0.862 317 T HN 0.286 nan 8.240 nan 0.000 0.446 318 F N 1.285 121.277 119.950 0.071 0.000 2.925 318 F HA 0.388 4.912 4.527 -0.005 0.000 0.302 318 F C 0.335 176.267 175.800 0.219 0.000 1.189 318 F CA -0.622 57.461 58.000 0.139 0.000 1.346 318 F CB 0.172 39.241 39.000 0.116 0.000 0.954 318 F HN -0.224 nan 8.300 nan 0.000 0.506 319 K N 0.436 120.975 120.400 0.232 0.000 2.616 319 K HA 0.309 4.626 4.320 -0.005 0.000 0.241 319 K C 0.554 177.234 176.600 0.133 0.000 0.961 319 K CA -0.298 56.102 56.287 0.188 0.000 0.942 319 K CB 2.376 34.959 32.500 0.138 0.000 1.153 319 K HN -0.036 nan 8.250 nan 0.000 0.452 320 V N 2.146 122.134 119.914 0.124 0.000 2.252 320 V HA -0.292 3.825 4.120 -0.005 0.000 0.249 320 V C 1.846 178.044 176.094 0.174 0.000 1.056 320 V CA 1.710 64.088 62.300 0.131 0.000 1.022 320 V CB -0.342 31.526 31.823 0.074 0.000 0.641 320 V HN 0.618 nan 8.190 nan 0.000 0.445 321 L N -0.048 121.266 121.223 0.151 0.000 2.093 321 L HA -0.081 4.256 4.340 -0.005 0.000 0.208 321 L C 2.593 179.706 176.870 0.405 0.000 1.085 321 L CA 1.786 56.785 54.840 0.266 0.000 0.755 321 L CB -1.213 40.970 42.059 0.206 0.000 0.904 321 L HN 0.258 nan 8.230 nan 0.000 0.435 322 S N -0.844 115.008 115.700 0.253 0.000 2.383 322 S HA -0.149 4.318 4.470 -0.005 0.000 0.227 322 S C 1.937 176.689 174.600 0.253 0.000 1.026 322 S CA 0.991 59.327 58.200 0.226 0.000 0.981 322 S CB -0.038 63.200 63.200 0.063 0.000 0.818 322 S HN 0.387 nan 8.310 nan 0.000 0.472 323 K N 0.395 120.926 120.400 0.218 0.000 2.026 323 K HA -0.072 4.245 4.320 -0.005 0.000 0.208 323 K C 1.810 178.685 176.600 0.459 0.000 1.048 323 K CA 1.422 57.885 56.287 0.293 0.000 0.929 323 K CB -0.336 32.359 32.500 0.325 0.000 0.713 323 K HN 0.305 nan 8.250 nan 0.000 0.439 324 F N 0.689 120.800 119.950 0.269 0.000 2.069 324 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 324 F C 1.781 177.636 175.800 0.091 0.000 1.113 324 F CA 1.588 59.682 58.000 0.158 0.000 1.214 324 F CB -0.235 38.733 39.000 -0.054 0.000 0.978 324 F HN -0.083 nan 8.300 nan 0.000 0.474 325 F N -1.039 119.123 119.950 0.353 0.000 2.293 325 F HA -0.143 4.381 4.527 -0.005 0.000 0.300 325 F C 2.143 178.003 175.800 0.099 0.000 1.086 325 F CA 1.084 59.224 58.000 0.234 0.000 1.375 325 F CB -0.775 38.414 39.000 0.316 0.000 1.045 325 F HN 0.089 nan 8.300 nan 0.000 0.516 326 F N 0.040 120.048 119.950 0.097 0.000 2.095 326 F HA -0.241 4.283 4.527 -0.005 0.000 0.298 326 F C 1.852 177.430 175.800 -0.369 0.000 1.104 326 F CA 1.640 59.513 58.000 -0.213 0.000 1.232 326 F CB -0.792 38.010 39.000 -0.331 0.000 0.987 326 F HN -0.098 nan 8.300 nan 0.000 0.475 327 F N -0.138 119.756 119.950 -0.094 0.000 2.407 327 F HA -0.142 4.382 4.527 -0.005 0.000 0.299 327 F C 2.250 177.929 175.800 -0.202 0.000 1.097 327 F CA 0.257 58.132 58.000 -0.208 0.000 1.422 327 F CB -0.381 38.634 39.000 0.026 0.000 1.067 327 F HN -0.019 nan 8.300 nan 0.000 0.539 328 I N -0.592 119.915 120.570 -0.106 0.000 2.202 328 I HA -0.309 3.858 4.170 -0.005 0.000 0.242 328 I C 2.418 178.457 176.117 -0.129 0.000 1.091 328 I CA 1.561 62.813 61.300 -0.079 0.000 1.368 328 I CB -1.153 36.823 38.000 -0.040 0.000 1.058 328 I HN 0.143 nan 8.210 nan 0.000 0.410 329 F N 1.600 121.272 119.950 -0.463 0.000 2.126 329 F HA -0.210 4.314 4.527 -0.005 0.000 0.299 329 F C 2.447 177.894 175.800 -0.588 0.000 1.096 329 F CA 1.527 59.106 58.000 -0.701 0.000 1.255 329 F CB -0.388 37.735 39.000 -1.461 0.000 0.997 329 F HN -0.208 nan 8.300 nan 0.000 0.479 330 V N 0.028 119.513 119.914 -0.715 0.000 2.261 330 V HA -0.324 3.793 4.120 -0.005 0.000 0.246 330 V C 2.247 178.009 176.094 -0.553 0.000 1.047 330 V CA 2.318 64.177 62.300 -0.734 0.000 1.015 330 V CB -0.896 30.435 31.823 -0.820 0.000 0.642 330 V HN 0.333 nan 8.190 nan 0.000 0.446 331 F N 0.250 120.085 119.950 -0.193 0.000 2.365 331 F HA -0.098 4.426 4.527 -0.005 0.000 0.300 331 F C 2.393 178.103 175.800 -0.150 0.000 1.090 331 F CA 1.345 59.268 58.000 -0.128 0.000 1.408 331 F CB -0.390 38.556 39.000 -0.090 0.000 1.060 331 F HN 0.213 nan 8.300 nan 0.000 0.534 332 N N 0.396 119.049 118.700 -0.078 0.000 2.216 332 N HA -0.216 4.521 4.740 -0.005 0.000 0.183 332 N C 2.012 177.442 175.510 -0.134 0.000 1.017 332 N CA 0.923 53.916 53.050 -0.094 0.000 0.861 332 N CB -0.247 38.164 38.487 -0.127 0.000 0.986 332 N HN 0.337 nan 8.380 nan 0.000 0.428 333 F N 1.445 121.129 119.950 -0.443 0.000 2.146 333 F HA -0.144 4.380 4.527 -0.005 0.000 0.298 333 F C 2.283 177.905 175.800 -0.296 0.000 1.096 333 F CA 0.886 58.624 58.000 -0.437 0.000 1.275 333 F CB -0.079 38.553 39.000 -0.613 0.000 1.008 333 F HN -0.181 nan 8.300 nan 0.000 0.480 334 V N 0.740 120.549 119.914 -0.176 0.000 2.343 334 V HA -0.312 3.805 4.120 -0.005 0.000 0.247 334 V C 2.391 178.390 176.094 -0.159 0.000 1.051 334 V CA 1.611 63.816 62.300 -0.158 0.000 1.036 334 V CB -0.782 31.047 31.823 0.009 0.000 0.654 334 V HN 0.409 nan 8.190 nan 0.000 0.451 335 L N -0.396 120.766 121.223 -0.102 0.000 2.012 335 L HA -0.172 4.165 4.340 -0.005 0.000 0.210 335 L C 2.471 179.252 176.870 -0.148 0.000 1.073 335 L CA 2.150 56.938 54.840 -0.087 0.000 0.748 335 L CB -0.836 41.201 42.059 -0.037 0.000 0.891 335 L HN 0.265 nan 8.230 nan 0.000 0.431 336 L N 0.510 121.605 121.223 -0.212 0.000 2.081 336 L HA -0.154 4.183 4.340 -0.005 0.000 0.212 336 L C 2.681 179.374 176.870 -0.295 0.000 1.080 336 L CA 2.014 56.698 54.840 -0.260 0.000 0.754 336 L CB -1.909 39.926 42.059 -0.374 0.000 0.893 336 L HN 0.346 nan 8.230 nan 0.000 0.433 337 G N -1.805 106.775 108.800 -0.366 0.000 2.402 337 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.216 337 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.216 337 G C 1.506 176.305 174.900 -0.168 0.000 1.162 337 G CA 0.788 45.714 45.100 -0.290 0.000 0.777 337 G HN 0.404 nan 8.290 nan 0.000 0.539 338 Q N 0.334 120.042 119.800 -0.153 0.000 2.084 338 Q HA -0.045 4.292 4.340 -0.005 0.000 0.202 338 Q C 2.420 178.311 176.000 -0.181 0.000 0.978 338 Q CA 1.002 56.723 55.803 -0.136 0.000 0.844 338 Q CB -0.345 28.326 28.738 -0.113 0.000 0.898 338 Q HN 0.385 nan 8.270 nan 0.000 0.426 339 I N 0.004 120.468 120.570 -0.177 0.000 2.286 339 I HA -0.153 4.014 4.170 -0.005 0.000 0.248 339 I C 2.133 178.157 176.117 -0.154 0.000 1.115 339 I CA 1.576 62.761 61.300 -0.192 0.000 1.392 339 I CB -1.754 36.177 38.000 -0.115 0.000 1.065 339 I HN 0.395 nan 8.210 nan 0.000 0.418 340 G N 0.469 109.210 108.800 -0.098 0.000 2.448 340 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.219 340 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.219 340 G C 1.650 176.593 174.900 0.071 0.000 1.127 340 G CA 0.795 45.922 45.100 0.043 0.000 0.766 340 G HN 0.504 nan 8.290 nan 0.000 0.552 341 A N -1.074 121.711 122.820 -0.059 0.000 2.218 341 A HA 0.390 4.707 4.320 -0.005 0.000 0.209 341 A C 1.085 178.566 177.584 -0.172 0.000 1.168 341 A CA 0.151 52.133 52.037 -0.091 0.000 0.804 341 A CB -0.218 18.732 19.000 -0.084 0.000 0.834 341 A HN 0.342 nan 8.150 nan 0.000 0.482 342 C N -0.223 118.941 119.300 -0.227 0.000 2.325 342 C HA 0.497 4.954 4.460 -0.005 0.000 0.370 342 C C 0.512 175.384 174.990 -0.196 0.000 1.217 342 C CA -0.967 57.870 59.018 -0.302 0.000 2.254 342 C CB 0.258 27.608 27.740 -0.649 0.000 2.282 342 C HN 0.573 nan 8.230 nan 0.000 0.564 343 H N -0.087 119.009 119.070 0.043 0.000 2.547 343 H HA 0.174 4.727 4.556 -0.005 0.000 0.362 343 H C -0.311 175.092 175.328 0.125 0.000 1.181 343 H CA 0.094 56.196 56.048 0.090 0.000 1.376 343 H CB 0.734 30.556 29.762 0.100 0.000 1.488 343 H HN 0.340 nan 8.280 nan 0.000 0.583 344 V N 3.779 123.818 119.914 0.208 0.000 2.324 344 V HA 0.029 4.146 4.120 -0.005 0.000 0.244 344 V C 0.518 176.695 176.094 0.137 0.000 1.144 344 V CA 0.508 62.885 62.300 0.128 0.000 1.158 344 V CB -1.049 30.807 31.823 0.054 0.000 1.254 344 V HN 0.642 nan 8.190 nan 0.000 0.492 345 E N 2.199 122.509 120.200 0.183 0.000 2.410 345 E HA 0.428 4.775 4.350 -0.005 0.000 0.269 345 E C 0.631 177.220 176.600 -0.018 0.000 0.937 345 E CA -0.971 55.477 56.400 0.081 0.000 0.793 345 E CB 2.362 32.117 29.700 0.092 0.000 1.314 345 E HN 0.068 nan 8.360 nan 0.000 0.447 346 V N 2.233 122.093 119.914 -0.091 0.000 2.223 346 V HA -0.249 3.868 4.120 -0.005 0.000 0.253 346 V C -0.747 175.254 176.094 -0.154 0.000 1.061 346 V CA 2.636 64.867 62.300 -0.114 0.000 1.035 346 V CB -1.305 30.459 31.823 -0.099 0.000 0.653 346 V HN 0.766 nan 8.190 nan 0.000 0.454 347 P HA -0.159 nan 4.420 nan 0.000 0.221 347 P C 1.456 178.700 177.300 -0.094 0.000 1.150 347 P CA 1.725 64.686 63.100 -0.230 0.000 0.800 347 P CB -0.164 31.346 31.700 -0.317 0.000 0.787 348 Y N -0.025 120.277 120.300 0.003 0.000 2.200 348 Y HA -0.134 4.413 4.550 -0.005 0.000 0.290 348 Y C 2.667 178.561 175.900 -0.010 0.000 1.137 348 Y CA 0.105 58.204 58.100 -0.002 0.000 1.163 348 Y CB -1.062 37.399 38.460 0.003 0.000 0.988 348 Y HN -0.269 nan 8.280 nan 0.000 0.518 349 V N 0.502 120.495 119.914 0.131 0.000 2.343 349 V HA -0.305 3.812 4.120 -0.005 0.000 0.247 349 V C 2.275 178.396 176.094 0.045 0.000 1.051 349 V CA 1.516 63.853 62.300 0.063 0.000 1.036 349 V CB -0.591 31.251 31.823 0.031 0.000 0.654 349 V HN 0.437 nan 8.190 nan 0.000 0.451 350 L N -0.844 120.401 121.223 0.037 0.000 2.109 350 L HA -0.128 4.209 4.340 -0.005 0.000 0.207 350 L C 2.352 179.252 176.870 0.050 0.000 1.086 350 L CA 1.990 56.848 54.840 0.030 0.000 0.760 350 L CB -0.305 41.761 42.059 0.012 0.000 0.910 350 L HN 0.336 nan 8.230 nan 0.000 0.437 351 M N -0.775 118.866 119.600 0.069 0.000 2.159 351 M HA -0.138 4.339 4.480 -0.005 0.000 0.263 351 M C 2.104 178.446 176.300 0.070 0.000 1.063 351 M CA 1.759 57.107 55.300 0.080 0.000 1.110 351 M CB -0.800 31.869 32.600 0.114 0.000 1.374 351 M HN 0.329 nan 8.290 nan 0.000 0.411 352 G N -0.323 108.513 108.800 0.060 0.000 2.418 352 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.217 352 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.217 352 G C 1.401 176.331 174.900 0.051 0.000 1.158 352 G CA 0.530 45.647 45.100 0.029 0.000 0.771 352 G HN 0.466 nan 8.290 nan 0.000 0.545 353 Q N -0.303 119.533 119.800 0.060 0.000 2.084 353 Q HA 0.033 4.370 4.340 -0.005 0.000 0.202 353 Q C 2.593 178.679 176.000 0.142 0.000 0.978 353 Q CA 0.948 56.802 55.803 0.084 0.000 0.844 353 Q CB -0.160 28.610 28.738 0.054 0.000 0.898 353 Q HN 0.531 nan 8.270 nan 0.000 0.426 354 I N 0.350 120.997 120.570 0.129 0.000 2.252 354 I HA -0.235 3.932 4.170 -0.005 0.000 0.245 354 I C 2.393 178.655 176.117 0.242 0.000 1.102 354 I CA 0.813 62.223 61.300 0.184 0.000 1.385 354 I CB -0.395 37.681 38.000 0.127 0.000 1.064 354 I HN 0.155 nan 8.210 nan 0.000 0.414 355 A N 0.496 123.412 122.820 0.160 0.000 1.908 355 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 355 A C 2.380 180.074 177.584 0.183 0.000 1.181 355 A CA 2.474 54.592 52.037 0.136 0.000 0.627 355 A CB -1.091 17.941 19.000 0.054 0.000 0.818 355 A HN 0.380 nan 8.150 nan 0.000 0.445 356 T N -0.790 113.878 114.554 0.191 0.000 2.746 356 T HA -0.132 4.215 4.350 -0.005 0.000 0.267 356 T C 1.597 176.550 174.700 0.422 0.000 1.039 356 T CA 1.560 63.817 62.100 0.261 0.000 1.142 356 T CB -0.405 68.603 68.868 0.234 0.000 0.866 356 T HN 0.491 nan 8.240 nan 0.000 0.444 357 F N 1.963 122.069 119.950 0.259 0.000 2.046 357 F HA -0.093 4.431 4.527 -0.005 0.000 0.297 357 F C 2.023 178.011 175.800 0.313 0.000 1.123 357 F CA 1.051 59.211 58.000 0.267 0.000 1.199 357 F CB -0.613 38.483 39.000 0.161 0.000 0.972 357 F HN 0.079 nan 8.300 nan 0.000 0.474 358 I N -0.751 119.928 120.570 0.181 0.000 2.194 358 I HA -0.382 3.785 4.170 -0.005 0.000 0.246 358 I C 2.373 178.567 176.117 0.128 0.000 1.093 358 I CA 2.010 63.371 61.300 0.102 0.000 1.355 358 I CB -0.890 37.225 38.000 0.193 0.000 1.046 358 I HN 0.301 nan 8.210 nan 0.000 0.413 359 Y N 1.261 121.610 120.300 0.081 0.000 2.081 359 Y HA -0.329 4.218 4.550 -0.005 0.000 0.280 359 Y C 2.319 178.337 175.900 0.196 0.000 1.163 359 Y CA 1.962 60.131 58.100 0.114 0.000 1.135 359 Y CB -0.508 37.967 38.460 0.025 0.000 0.970 359 Y HN -0.048 nan 8.280 nan 0.000 0.498 360 F N -0.313 119.873 119.950 0.394 0.000 2.186 360 F HA -0.101 4.423 4.527 -0.005 0.000 0.299 360 F C 2.541 178.377 175.800 0.059 0.000 1.090 360 F CA 0.978 59.159 58.000 0.303 0.000 1.307 360 F CB -0.735 38.394 39.000 0.214 0.000 1.019 360 F HN 0.157 nan 8.300 nan 0.000 0.489 361 A N -0.916 121.893 122.820 -0.019 0.000 2.019 361 A HA -0.253 4.064 4.320 -0.005 0.000 0.219 361 A C 1.948 179.468 177.584 -0.106 0.000 1.164 361 A CA 1.279 53.204 52.037 -0.188 0.000 0.644 361 A CB -1.291 17.405 19.000 -0.506 0.000 0.805 361 A HN 0.522 nan 8.150 nan 0.000 0.449 362 Y N -0.349 119.812 120.300 -0.233 0.000 2.145 362 Y HA -0.225 4.322 4.550 -0.005 0.000 0.286 362 Y C 1.836 177.444 175.900 -0.487 0.000 1.145 362 Y CA 1.992 59.844 58.100 -0.414 0.000 1.148 362 Y CB -0.487 37.600 38.460 -0.623 0.000 0.981 362 Y HN 0.312 nan 8.280 nan 0.000 0.507 363 F N -0.653 119.140 119.950 -0.260 0.000 2.187 363 F HA -0.113 4.411 4.527 -0.005 0.000 0.295 363 F C 2.034 177.707 175.800 -0.210 0.000 1.091 363 F CA 1.102 58.919 58.000 -0.305 0.000 1.308 363 F CB -0.336 38.566 39.000 -0.162 0.000 1.030 363 F HN -0.043 nan 8.300 nan 0.000 0.487 364 L N -0.974 120.295 121.223 0.077 0.000 2.416 364 L HA 0.084 4.421 4.340 -0.005 0.000 0.216 364 L C 1.604 178.454 176.870 -0.033 0.000 1.098 364 L CA 0.662 55.525 54.840 0.039 0.000 0.840 364 L CB -0.055 42.062 42.059 0.096 0.000 0.981 364 L HN 0.188 nan 8.230 nan 0.000 0.462 365 I N -1.493 119.023 120.570 -0.091 0.000 3.650 365 I HA -0.010 4.157 4.170 -0.005 0.000 0.261 365 I C 2.052 178.063 176.117 -0.177 0.000 1.154 365 I CA 0.120 61.362 61.300 -0.097 0.000 1.418 365 I CB 0.274 38.245 38.000 -0.049 0.000 1.539 365 I HN -0.073 nan 8.210 nan 0.000 0.449 366 I N 1.067 121.486 120.570 -0.252 0.000 2.099 366 I HA -0.286 3.881 4.170 -0.005 0.000 0.239 366 I C 2.586 178.452 176.117 -0.417 0.000 1.066 366 I CA 1.566 62.640 61.300 -0.378 0.000 1.324 366 I CB -0.323 37.432 38.000 -0.409 0.000 1.037 366 I HN 0.039 nan 8.210 nan 0.000 0.401 367 V N 1.721 121.321 119.914 -0.524 0.000 2.255 367 V HA -0.180 3.937 4.120 -0.005 0.000 0.247 367 V C -0.270 175.671 176.094 -0.256 0.000 1.051 367 V CA 2.369 64.394 62.300 -0.458 0.000 1.018 367 V CB -2.053 29.409 31.823 -0.601 0.000 0.641 367 V HN 0.349 nan 8.190 nan 0.000 0.445 368 P HA -0.089 nan 4.420 nan 0.000 0.217 368 P C 1.912 179.149 177.300 -0.105 0.000 1.150 368 P CA 1.412 64.441 63.100 -0.117 0.000 0.832 368 P CB -0.048 31.603 31.700 -0.081 0.000 0.787 369 V N 0.824 120.661 119.914 -0.127 0.000 2.244 369 V HA -0.204 3.913 4.120 -0.005 0.000 0.244 369 V C 2.734 178.763 176.094 -0.109 0.000 1.042 369 V CA 1.564 63.800 62.300 -0.107 0.000 1.006 369 V CB -1.099 30.655 31.823 -0.116 0.000 0.641 369 V HN -0.044 nan 8.190 nan 0.000 0.446 370 I N 1.378 121.854 120.570 -0.156 0.000 2.163 370 I HA -0.220 3.947 4.170 -0.005 0.000 0.243 370 I C 2.763 178.841 176.117 -0.064 0.000 1.085 370 I CA 2.316 63.545 61.300 -0.118 0.000 1.347 370 I CB -1.581 36.326 38.000 -0.155 0.000 1.044 370 I HN 0.540 nan 8.210 nan 0.000 0.408 371 S N -0.135 115.522 115.700 -0.072 0.000 2.382 371 S HA -0.158 4.308 4.470 -0.005 0.000 0.228 371 S C 1.966 176.559 174.600 -0.012 0.000 1.027 371 S CA 1.730 59.911 58.200 -0.031 0.000 0.991 371 S CB -1.049 62.124 63.200 -0.044 0.000 0.823 371 S HN 0.439 nan 8.310 nan 0.000 0.469 372 T N 2.968 117.504 114.554 -0.030 0.000 2.737 372 T HA 0.129 4.476 4.350 -0.005 0.000 0.265 372 T C 1.781 176.472 174.700 -0.016 0.000 1.038 372 T CA 1.427 63.515 62.100 -0.020 0.000 1.144 372 T CB -0.512 68.338 68.868 -0.030 0.000 0.866 372 T HN 0.373 nan 8.240 nan 0.000 0.434 373 I N 1.097 121.650 120.570 -0.029 0.000 2.208 373 I HA -0.194 3.973 4.170 -0.005 0.000 0.245 373 I C 2.660 178.752 176.117 -0.043 0.000 1.097 373 I CA 1.483 62.764 61.300 -0.031 0.000 1.363 373 I CB -0.423 37.556 38.000 -0.034 0.000 1.051 373 I HN 0.338 nan 8.210 nan 0.000 0.413 374 E N 0.580 120.751 120.200 -0.049 0.000 2.153 374 E HA -0.198 4.149 4.350 -0.005 0.000 0.194 374 E C 1.885 178.466 176.600 -0.032 0.000 0.988 374 E CA 0.865 57.195 56.400 -0.116 0.000 0.811 374 E CB -0.100 29.556 29.700 -0.072 0.000 0.746 374 E HN 0.453 nan 8.360 nan 0.000 0.466 375 N N 0.402 119.154 118.700 0.087 0.000 2.084 375 N HA -0.137 4.600 4.740 -0.005 0.000 0.190 375 N C 1.940 177.544 175.510 0.157 0.000 1.030 375 N CA 0.993 54.147 53.050 0.173 0.000 0.849 375 N CB -0.352 38.187 38.487 0.086 0.000 1.012 375 N HN 0.012 nan 8.380 nan 0.000 0.423 376 V N 1.239 121.195 119.914 0.070 0.000 2.295 376 V HA -0.166 3.951 4.120 -0.005 0.000 0.246 376 V C 2.354 178.514 176.094 0.110 0.000 1.049 376 V CA 1.000 63.347 62.300 0.077 0.000 1.024 376 V CB -0.495 31.343 31.823 0.024 0.000 0.648 376 V HN 0.162 nan 8.190 nan 0.000 0.447 377 L N -0.860 120.368 121.223 0.008 0.000 2.013 377 L HA -0.155 4.182 4.340 -0.005 0.000 0.212 377 L C 2.259 179.127 176.870 -0.003 0.000 1.073 377 L CA 1.963 56.770 54.840 -0.055 0.000 0.753 377 L CB -1.257 40.684 42.059 -0.196 0.000 0.890 377 L HN 0.232 nan 8.230 nan 0.000 0.432 378 F N -1.877 118.116 119.950 0.071 0.000 2.161 378 F HA -0.273 4.250 4.527 -0.005 0.000 0.300 378 F C 2.520 178.369 175.800 0.082 0.000 1.089 378 F CA 1.270 59.306 58.000 0.061 0.000 1.282 378 F CB -0.999 38.033 39.000 0.054 0.000 1.010 378 F HN 0.133 nan 8.300 nan 0.000 0.485 379 Y N 1.084 121.488 120.300 0.173 0.000 2.130 379 Y HA -0.140 4.407 4.550 -0.005 0.000 0.287 379 Y C 2.390 178.324 175.900 0.057 0.000 1.124 379 Y CA 1.946 60.101 58.100 0.092 0.000 1.118 379 Y CB -0.615 37.883 38.460 0.063 0.000 0.994 379 Y HN 0.070 nan 8.280 nan 0.000 0.497 380 I N -1.341 119.330 120.570 0.170 0.000 3.010 380 I HA 0.022 4.189 4.170 -0.005 0.000 0.271 380 I C 1.818 177.921 176.117 -0.024 0.000 1.293 380 I CA 1.504 62.828 61.300 0.040 0.000 1.452 380 I CB -0.846 37.224 38.000 0.116 0.000 1.082 380 I HN 0.298 nan 8.210 nan 0.000 0.484 381 G N 1.512 110.310 108.800 -0.003 0.000 2.985 381 G HA2 0.105 4.062 3.960 -0.005 0.000 0.209 381 G HA3 0.105 4.062 3.960 -0.005 0.000 0.209 381 G C 1.570 176.452 174.900 -0.030 0.000 1.165 381 G CA -0.044 45.054 45.100 -0.004 0.000 0.776 381 G HN 0.564 nan 8.290 nan 0.000 0.541 382 R N -1.070 119.377 120.500 -0.087 0.000 2.646 382 R HA 0.186 4.523 4.340 -0.005 0.000 0.226 382 R C -0.173 176.028 176.300 -0.164 0.000 0.928 382 R CA -0.202 55.836 56.100 -0.104 0.000 1.010 382 R CB 0.542 30.794 30.300 -0.081 0.000 1.516 382 R HN 0.102 nan 8.270 nan 0.000 0.621 383 V N 3.851 123.589 119.914 -0.293 0.000 2.508 383 V HA 0.103 4.220 4.120 -0.005 0.000 0.281 383 V C 0.170 176.159 176.094 -0.174 0.000 1.041 383 V CA -0.176 61.934 62.300 -0.317 0.000 1.016 383 V CB 1.030 32.463 31.823 -0.650 0.000 0.984 383 V HN 0.247 nan 8.190 nan 0.000 0.478 384 N N 5.570 124.205 118.700 -0.109 0.000 3.131 384 N HA 0.326 5.063 4.740 -0.005 0.000 0.312 384 N C -0.213 175.274 175.510 -0.038 0.000 1.433 384 N CA -0.010 53.003 53.050 -0.062 0.000 1.141 384 N CB 0.664 39.123 38.487 -0.047 0.000 1.431 384 N HN 0.771 nan 8.380 nan 0.000 0.523 385 K N 0.000 120.381 120.400 -0.031 0.000 2.780 385 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 385 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 385 K CB 0.000 32.500 32.500 0.000 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543